smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc(Br)c1[O-] ZINC000013914418 205104098 /nfs/dbraw/zinc/10/40/98/205104098.db2.gz FSQQUWQTNIQMBQ-LBPRGKRZSA-N -1 3 355.188 2.380 40 30 FEEBHM C=CCc1c(COC)nc(N2CCN(c3ccc(F)cc3)CC2)[n-]c1=O ZINC000022448662 132374006 /nfs/dbraw/zinc/37/40/06/132374006.db2.gz YVIZKJPSHCMJGR-UHFFFAOYSA-N -1 3 358.417 2.111 40 30 FEEBHM O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Br)ccc1[O-] ZINC000254380364 549700378 /nfs/dbraw/zinc/70/03/78/549700378.db2.gz AXUGHPITUOMWNG-UHFFFAOYSA-N -1 3 360.167 2.452 40 30 FEEBHM C=CCn1ncc(CN2CCc3nc(-c4ccccn4)[n-]c(=O)c3C2)c1C ZINC000012122561 539545160 /nfs/dbraw/zinc/54/51/60/539545160.db2.gz KXOWVXHKUSYZLQ-UHFFFAOYSA-N -1 3 362.437 2.493 40 30 FEEBHM COc1cc(C=NN2C(=O)CSC2=S)cc(Br)c1[O-] ZINC000003529685 206162424 /nfs/dbraw/zinc/16/24/24/206162424.db2.gz CCGVPHHVIDJTAS-YIXHJXPBSA-N -1 3 361.242 2.358 40 30 FEEBHM NC(=S)NNC1=C(C([O-])(C(F)(F)Cl)C(F)(F)Cl)CCC1 ZINC000017222896 539640611 /nfs/dbraw/zinc/64/06/11/539640611.db2.gz RJBNNYJHGGOJCR-LIMYWZOWSA-N -1 3 356.172 2.370 40 30 FEEBHM C#CCOc1ccc(CN2CCc3nc(C)[n-]c(=O)c3CC2)cc1OCC ZINC000019532197 539660070 /nfs/dbraw/zinc/66/00/70/539660070.db2.gz URPPULJFJAJNQI-UHFFFAOYSA-N -1 3 367.449 2.090 40 30 FEEBHM C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000006368722 518896379 /nfs/dbraw/zinc/89/63/79/518896379.db2.gz AYLPKDLGMAKHOX-UHFFFAOYSA-N -1 3 360.435 2.477 40 30 FEEBHM C=CCn1ncc(CN2CCc3nc(-c4ccncc4)[n-]c(=O)c3C2)c1C ZINC000012121804 539544864 /nfs/dbraw/zinc/54/48/64/539544864.db2.gz QFCIRJUANZTGOD-UHFFFAOYSA-N -1 3 362.437 2.493 40 30 FEEBHM COCc1cc(C)n(CC(=O)Nc2cc(Cl)ccc2[O-])c(=O)c1C#N ZINC000408600068 558687947 /nfs/dbraw/zinc/68/79/47/558687947.db2.gz SSZIKPDBPKPZAJ-UHFFFAOYSA-N -1 3 361.785 2.173 40 30 FEEBHM [O-]c1ccc2ccccc2c1/C=N/NC(=S)N[C@@H]1CN2CCC1CC2 ZINC000001657157 539342689 /nfs/dbraw/zinc/34/26/89/539342689.db2.gz XFQFDFWONSBRIF-MLHZQLSASA-N -1 3 354.479 2.438 40 30 FEEBHM N=C(NN=Cc1c([O-])ccc2ccccc21)c1nc2ccccc2[n+]([O-])c1N ZINC000035183067 208119173 /nfs/dbraw/zinc/11/91/73/208119173.db2.gz IKOFIFZATPWVQX-FOKLQQMPSA-N -1 3 372.388 2.049 40 30 FEEBHM C/N=c1\scc(-c2ccc(O)cc2[O-])n1/N=C/c1c(C)nn(C)c1C ZINC000012796050 539575073 /nfs/dbraw/zinc/57/50/73/539575073.db2.gz FBCWTKOHRFHKMR-MGBZWLPISA-N -1 3 357.439 2.391 40 30 FEEBHM [O-]c1ccc2ccccc2c1/C=N\NC(=S)N[C@H]1CN2CCC1CC2 ZINC000017379812 539642030 /nfs/dbraw/zinc/64/20/30/539642030.db2.gz XFQFDFWONSBRIF-BCUAHEQISA-N -1 3 354.479 2.438 40 30 FEEBHM C=CCOc1ccccc1CN1CCc2nc(N3CCCC3)[n-]c(=O)c2C1 ZINC000019016108 539650590 /nfs/dbraw/zinc/65/05/90/539650590.db2.gz WYEBOYQRNSOPBS-UHFFFAOYSA-N -1 3 366.465 2.493 40 30 FEEBHM CSC1C(C(=O)C(C)(C)C)=C(CC(=O)[O-])C(=O)N1C[C@@H]1CCCO1 ZINC000062716412 541153742 /nfs/dbraw/zinc/15/37/42/541153742.db2.gz OGWFFXWLMQTAQZ-QFYYESIMSA-N -1 3 355.456 2.083 40 30 FEEBHM C#CCOc1c(Cl)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OC ZINC000409026086 570714192 /nfs/dbraw/zinc/71/41/92/570714192.db2.gz FTKHHVNWRCYXRW-JYRVWZFOSA-N -1 3 364.810 2.467 40 30 FEEBHM C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1 ZINC000006352430 539425843 /nfs/dbraw/zinc/42/58/43/539425843.db2.gz AWQPZBXKNDQWKB-UHFFFAOYSA-N -1 3 360.435 2.477 40 30 FEEBHM [O-]c1ccc2ccccc2c1/C=N/NC(=S)N[C@H]1CN2CCC1CC2 ZINC000001657155 526355270 /nfs/dbraw/zinc/35/52/70/526355270.db2.gz XFQFDFWONSBRIF-PBGVMVHZSA-N -1 3 354.479 2.438 40 30 FEEBHM C=CCOc1ccccc1CN1CCc2c(=O)[n-]c(N3CCCC3)nc2C1 ZINC000012184552 210139018 /nfs/dbraw/zinc/13/90/18/210139018.db2.gz NRDDGGOLLRAPSV-UHFFFAOYSA-N -1 3 366.465 2.493 40 30 FEEBHM Cc1nc(NC(=N)Nc2cccc(C(F)(F)F)c2)[n-]c(=O)c1CC#N ZINC000020555602 220332901 /nfs/dbraw/zinc/33/29/01/220332901.db2.gz GXDPTALWHOGEMZ-UHFFFAOYSA-N -1 3 350.304 2.222 40 30 FEEBHM O=C([O-])c1ccc(N2NC(=C3C=CC=CC3=O)NC2=C2C=CC=CC2=O)cc1 ZINC000100504305 210242548 /nfs/dbraw/zinc/24/25/48/210242548.db2.gz FMSOAWSKCWYLBB-IBPVTIBFSA-N -1 3 373.368 2.112 40 30 FEEBHM C=CCn1cc(CN2CCc3nc(-c4cccnc4)[n-]c(=O)c3C2)c(C)n1 ZINC000012122072 263369276 /nfs/dbraw/zinc/36/92/76/263369276.db2.gz RAMXXFTWUIJXTN-UHFFFAOYSA-N -1 3 362.437 2.493 40 30 FEEBHM COc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc(Br)c1[O-] ZINC000013914420 539592521 /nfs/dbraw/zinc/59/25/21/539592521.db2.gz FSQQUWQTNIQMBQ-GFCCVEGCSA-N -1 3 355.188 2.380 40 30 FEEBHM CC1CCN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(C#N)cc2)C3)CC1 ZINC000013566331 539587470 /nfs/dbraw/zinc/58/74/70/539587470.db2.gz INBDXCCXQAONBA-UHFFFAOYSA-N -1 3 363.465 2.436 40 30 FEEBHM C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000409389713 570756806 /nfs/dbraw/zinc/75/68/06/570756806.db2.gz INPQQGQMMOJGOI-UHFFFAOYSA-N -1 3 364.398 2.308 40 30 FEEBHM CC(C)C1=C[C@@]([O-])(C(F)(F)F)N(C(=O)COc2ccc(C#N)cc2)N1 ZINC000000814228 219325146 /nfs/dbraw/zinc/32/51/46/219325146.db2.gz YCEQSIBKLGUPSM-OAHLLOKOSA-N -1 3 355.316 2.432 40 30 FEEBHM CCN(CC)c1ccc(/C=N/NC(=S)NC[C@H]2CCCO2)c([O-])c1 ZINC000006407495 520883465 /nfs/dbraw/zinc/88/34/65/520883465.db2.gz ZTFQZOPBZUQPDR-SKCQWOFPSA-N -1 3 350.488 2.215 40 30 FEEBHM COc1cc(C=NNc2cn[nH]c(=O)c2Cl)cc(Br)c1[O-] ZINC000095663272 542982976 /nfs/dbraw/zinc/98/29/76/542982976.db2.gz HHUJKKRNXCJAIO-TVPGTPATSA-N -1 3 373.594 2.346 40 30 FEEBHM C=CCn1nnc([N-]C(=O)c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)n1 ZINC000010148878 263363586 /nfs/dbraw/zinc/36/35/86/263363586.db2.gz FGJPFGUGEBJOSW-UHFFFAOYSA-N -1 3 370.325 2.288 40 30 FEEBHM CC(=O)Nc1ccc(S(=O)(=O)N/N=C\c2cc(Cl)ccc2[O-])cc1 ZINC000058983802 221123845 /nfs/dbraw/zinc/12/38/45/221123845.db2.gz HHVCWUQFAKYJLP-MFOYZWKCSA-N -1 3 367.814 2.316 40 30 FEEBHM CCOC(=O)CCc1c(C)nc(NC(=N)Nc2ccc(C)cc2C)[n-]c1=O ZINC000020477912 520715384 /nfs/dbraw/zinc/71/53/84/520715384.db2.gz JYQWLTUALCLYNP-UHFFFAOYSA-N -1 3 371.441 2.249 40 30 FEEBHM CC(C)CCCC(=O)CCCCCCC(=O)CCN([O-])C(=O)[C@H](N)CO ZINC000006415568 539428694 /nfs/dbraw/zinc/42/86/94/539428694.db2.gz ILLOYMPJYAVZKU-GOSISDBHSA-N -1 3 372.506 2.219 40 30 FEEBHM CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[O-] ZINC000015042910 220142644 /nfs/dbraw/zinc/14/26/44/220142644.db2.gz PNAQKDRLTIQGSA-NSHDSACASA-N -1 3 359.220 2.390 40 30 FEEBHM CSC1C(C(=O)C(C)(C)C)=C(CC(=O)[O-])C(=O)N1C[C@H]1CCCO1 ZINC000062716413 541153569 /nfs/dbraw/zinc/15/35/69/541153569.db2.gz OGWFFXWLMQTAQZ-QLJPJBMISA-N -1 3 355.456 2.083 40 30 FEEBHM C=CCn1cc(CN2CCc3nc(-c4ccncc4)[n-]c(=O)c3C2)c(C)n1 ZINC000012121784 539545182 /nfs/dbraw/zinc/54/51/82/539545182.db2.gz BJEPLADIBVUNNR-UHFFFAOYSA-N -1 3 362.437 2.493 40 30 FEEBHM CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2cc(Cl)ccc2[O-])cc1 ZINC000001595807 204014212 /nfs/dbraw/zinc/01/42/12/204014212.db2.gz HHVCWUQFAKYJLP-RQZCQDPDSA-N -1 3 367.814 2.316 40 30 FEEBHM Cc1ccc(S(=O)(=O)OCCCc2cccc3c2C(=O)[N-]C3=O)cc1 ZINC000085483655 542729412 /nfs/dbraw/zinc/72/94/12/542729412.db2.gz ZLDUWERXADFHDM-UHFFFAOYSA-N -1 3 359.403 2.217 40 30 FEEBHM C=CCNC(=O)c1ccccc1NC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000043804769 540110043 /nfs/dbraw/zinc/11/00/43/540110043.db2.gz QNNNUGGJWJGBTN-UHFFFAOYSA-N -1 3 373.434 2.226 40 30 FEEBHM COCc1cc(C)n(CC(=O)Nc2ccc(Cl)cc2[O-])c(=O)c1C#N ZINC000409412578 571319569 /nfs/dbraw/zinc/31/95/69/571319569.db2.gz XWPWBIYKZLZJNZ-UHFFFAOYSA-N -1 3 361.785 2.173 40 30 FEEBHM C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C ZINC000007361646 539456205 /nfs/dbraw/zinc/45/62/05/539456205.db2.gz QSUYERYKGKCBIH-UHFFFAOYSA-N -1 3 360.435 2.477 40 30 FEEBHM Cn1c([O-])c(N=Nc2cc(Cl)c(Cl)cc2Cl)c(=O)n(C)c1=O ZINC000006861524 204277288 /nfs/dbraw/zinc/27/72/88/204277288.db2.gz BVBNLGAJWOJZOI-UHFFFAOYSA-N -1 3 363.588 2.465 40 30 FEEBHM CN1C(=O)C(=N[N-]c2cc(Cl)c(Cl)cc2Cl)C(=O)N(C)C1=O ZINC000006861524 204277291 /nfs/dbraw/zinc/27/72/91/204277291.db2.gz BVBNLGAJWOJZOI-UHFFFAOYSA-N -1 3 363.588 2.465 40 30 FEEBHM CCOC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2ccc(C(C)C)cc2)n1 ZINC000013634037 539589260 /nfs/dbraw/zinc/58/92/60/539589260.db2.gz MLZZNYMMVKXKNJ-UHFFFAOYSA-N -1 3 357.414 2.057 40 30 FEEBHM [O-]c1ccc2ccccc2c1/C=N\NC(=S)N[C@@H]1CN2CCC1CC2 ZINC000017379810 539642350 /nfs/dbraw/zinc/64/23/50/539642350.db2.gz XFQFDFWONSBRIF-LELXDKESSA-N -1 3 354.479 2.438 40 30 FEEBHM CSC1C(C(=O)C(C)(C)C)=C(CC(=O)[O-])C(=O)N1C[C@@H]1CCCO1 ZINC000062716411 541153833 /nfs/dbraw/zinc/15/38/33/541153833.db2.gz OGWFFXWLMQTAQZ-MGPLVRAMSA-N -1 3 355.456 2.083 40 30 FEEBHM C=CCSc1nnc(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2)s1 ZINC000021586168 539684754 /nfs/dbraw/zinc/68/47/54/539684754.db2.gz FKRIGCNCDSKATI-UHFFFAOYSA-N -1 3 370.481 2.440 40 30 FEEBHM CCOC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2cccc3ccccc32)n1 ZINC000020477887 520903703 /nfs/dbraw/zinc/90/37/03/520903703.db2.gz NCSZHIQVRYOVMI-UHFFFAOYSA-N -1 3 365.393 2.087 40 30 FEEBHM CCOC(=O)C(=N[N-]c1cc([N+](=O)[O-])ccc1Br)C(C)=O ZINC000100844833 209218683 /nfs/dbraw/zinc/21/86/83/209218683.db2.gz KRIAWPGPBVOONS-RVDMUPIBSA-N -1 3 358.148 2.277 40 30 FEEBHM C=CCn1cc(CN2CCc3nc4cc(C)[n-]n4c(=O)c3CC2)c(C)n1 ZINC000100775110 543025974 /nfs/dbraw/zinc/02/59/74/543025974.db2.gz UHTRGDAIVANXQO-UHFFFAOYSA-N -1 3 352.442 2.035 40 30 FEEBHM CC(C)C1=C[C@]([O-])(C(F)(F)F)N(C(=O)COc2ccc(C#N)cc2)N1 ZINC000000814227 209377857 /nfs/dbraw/zinc/37/78/57/209377857.db2.gz YCEQSIBKLGUPSM-HNNXBMFYSA-N -1 3 355.316 2.432 40 30 FEEBHM NC(=S)NNC1=C(C([O-])(C(F)(F)Cl)C(F)(F)Cl)CCC1 ZINC000005854443 207119542 /nfs/dbraw/zinc/11/95/42/207119542.db2.gz RJBNNYJHGGOJCR-LLSRNJBRSA-N -1 3 356.172 2.370 40 30 FEEBHM C=CCc1c(COC)nc(N2CCN(c3ccccc3F)CC2)[n-]c1=O ZINC000022448681 263386336 /nfs/dbraw/zinc/38/63/36/263386336.db2.gz NIXASANKYDPDDR-UHFFFAOYSA-N -1 3 358.417 2.111 40 30 FEEBHM C=CCn1ncc(CN2CCc3nc(-c4cccnc4)[n-]c(=O)c3C2)c1C ZINC000012122089 263369513 /nfs/dbraw/zinc/36/95/13/263369513.db2.gz UEEYBRMYXJDWHA-UHFFFAOYSA-N -1 3 362.437 2.493 40 30 FEEBHM CC1CCN(c2nc3c(c(=O)[n-]2)CCN(Cc2cccc(C#N)c2)C3)CC1 ZINC000013566332 539588033 /nfs/dbraw/zinc/58/80/33/539588033.db2.gz IQZOJOKFPNIFOC-UHFFFAOYSA-N -1 3 363.465 2.436 40 30 FEEBHM CC1CCC2(CC1)N=C(N1CCN(c3ccccc3)CC1)NC([O-])=C2C#N ZINC000020101721 539672503 /nfs/dbraw/zinc/67/25/03/539672503.db2.gz JWASZKHEVCPSNN-NCYVPVAZSA-N -1 3 365.481 2.383 40 30 FEEBHM CC1CCC2(CC1)N=C(N1CCN(c3ccccc3)CC1)NC([O-])=C2C#N ZINC000020101718 539672754 /nfs/dbraw/zinc/67/27/54/539672754.db2.gz JWASZKHEVCPSNN-JGCRXCKMSA-N -1 3 365.481 2.383 40 30 FEEBHM C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000006024061 539421099 /nfs/dbraw/zinc/42/10/99/539421099.db2.gz MVKWXKFQPMQTRK-UHFFFAOYSA-N -1 3 360.435 2.477 40 30 FEEBHM CC(C)CCCC(=O)CCCCCCC(=O)CCN([O-])C(=O)[C@@H](N)CO ZINC000004809101 210179723 /nfs/dbraw/zinc/17/97/23/210179723.db2.gz ILLOYMPJYAVZKU-SFHVURJKSA-N -1 3 372.506 2.219 40 30 in-vitro FEEBHM COc1cc([O-])c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000006923459 539441677 /nfs/dbraw/zinc/44/16/77/539441677.db2.gz GJOHXNHAUOXUIA-LICLKQGHSA-N -1 3 350.396 2.030 40 30 FEEBHM COc1cc(C=NN2C(=O)CSC2=S)cc(Br)c1[O-] ZINC000097991325 222218971 /nfs/dbraw/zinc/21/89/71/222218971.db2.gz CCGVPHHVIDJTAS-PQMHYQBVSA-N -1 3 361.242 2.358 40 30 FEEBHM N#CCC(=O)[N-]N1C(=O)c2cccc3c(Br)ccc(c32)C1=O ZINC000003045218 539359821 /nfs/dbraw/zinc/35/98/21/539359821.db2.gz MPARDPCTVVULQZ-UHFFFAOYSA-N -1 3 358.151 2.143 40 30 FEEBHM COc1cc(C=NN2C(=O)CSC2=S)c(Br)cc1[O-] ZINC000409349921 570752225 /nfs/dbraw/zinc/75/22/25/570752225.db2.gz WOMVUONVXKJXSZ-YIXHJXPBSA-N -1 3 361.242 2.358 40 30 FEEBHM O=C([O-])c1ccc(N2NC(=C3C=CC=CC3=O)NC2=C2C=CC=CC2=O)cc1 ZINC000100504309 210243153 /nfs/dbraw/zinc/24/31/53/210243153.db2.gz FMSOAWSKCWYLBB-IKBKFCNISA-N -1 3 373.368 2.112 40 30 FEEBHM CSC1C(C(=O)C(C)(C)C)=C(CC(=O)[O-])C(=O)N1C[C@H]1CCCO1 ZINC000062716414 541154002 /nfs/dbraw/zinc/15/40/02/541154002.db2.gz OGWFFXWLMQTAQZ-HWPZZCPQSA-N -1 3 355.456 2.083 40 30 FEEBHM CC(=N[N-]c1nc2nonc2nc1Nc1ccc(F)cc1)c1nonc1C ZINC000016265802 211158825 /nfs/dbraw/zinc/15/88/25/211158825.db2.gz NJYVGMKTBBLJFQ-IFRROFPPSA-N -1 3 369.320 2.423 40 30 FEEBHM COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1[O-] ZINC000104924151 222362281 /nfs/dbraw/zinc/36/22/81/222362281.db2.gz WTLZLSNRKMSWLU-FPYGCLRLSA-N -1 3 359.119 2.322 40 30 FEEBHM C=CCn1cc(CN2CCc3nc(-c4ccccn4)[n-]c(=O)c3C2)c(C)n1 ZINC000012122470 539544689 /nfs/dbraw/zinc/54/46/89/539544689.db2.gz JIMMJDKXAPAFAN-UHFFFAOYSA-N -1 3 362.437 2.493 40 30 FEEBHM NC(=S)NNC1=C(C([O-])(C(F)(F)Cl)C(F)(F)Cl)CCC1 ZINC000017222899 220211320 /nfs/dbraw/zinc/21/13/20/220211320.db2.gz RJBNNYJHGGOJCR-WIVKAFRUSA-N -1 3 356.172 2.370 40 30 FEEBHM NC(=S)NNC1=C(C([O-])(C(F)(F)Cl)C(F)(F)Cl)CCC1 ZINC000005854439 539417375 /nfs/dbraw/zinc/41/73/75/539417375.db2.gz RJBNNYJHGGOJCR-DAVAUIPMSA-N -1 3 356.172 2.370 40 30 FEEBHM CCN(CC)c1ccc(/C=N/NC(=S)NC[C@@H]2CCCO2)c([O-])c1 ZINC000006407491 520882900 /nfs/dbraw/zinc/88/29/00/520882900.db2.gz ZTFQZOPBZUQPDR-BKQORJHRSA-N -1 3 350.488 2.215 40 30 FEEBHM