smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccnc(Cl)c1Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001176236188 794381889 /nfs/dbraw/zinc/38/18/89/794381889.db2.gz GINZQMQZZGEXOQ-UHFFFAOYSA-N -2 0 307.693 2.457 20 0 DEADRL CN(C)c1ccc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cn1 ZINC001176237620 794383513 /nfs/dbraw/zinc/38/35/13/794383513.db2.gz YBHNBJPPMLLLMD-UHFFFAOYSA-N -2 0 301.302 2.288 20 0 DEADRL CSc1ncc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cn1 ZINC001176239561 794384057 /nfs/dbraw/zinc/38/40/57/794384057.db2.gz QUMVYFJVLAYYJR-UHFFFAOYSA-N -2 0 305.315 2.339 20 0 DEADRL CSc1cc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)nn1C ZINC001176239655 794384143 /nfs/dbraw/zinc/38/41/43/794384143.db2.gz SWBVPGMKYVJUMY-UHFFFAOYSA-N -2 0 307.331 2.282 20 0 DEADRL O=C([O-])c1cc(Nc2c(F)cccc2CO)cc(C(=O)[O-])c1 ZINC001176243768 794384318 /nfs/dbraw/zinc/38/43/18/794384318.db2.gz CSMBAGIRVFXNED-UHFFFAOYSA-N -2 0 305.261 2.458 20 0 DEADRL O=C([O-])C(F)(F)C(F)(F)C(=O)[N-]Cc1sccc1Cl ZINC001180176583 795247851 /nfs/dbraw/zinc/24/78/51/795247851.db2.gz HWRJQMHFPATICZ-UHFFFAOYSA-N -2 0 319.663 2.373 20 0 DEADRL Cc1nocc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC001188279563 796653576 /nfs/dbraw/zinc/65/35/76/796653576.db2.gz HMWMNYFUHKRIBJ-UHFFFAOYSA-N -2 0 316.722 2.135 20 0 DEADRL O=C(Nc1cc(C2CC2)[nH]n1)c1ccccc1OP(=O)([O-])[O-] ZINC001189861537 796893148 /nfs/dbraw/zinc/89/31/48/796893148.db2.gz UVKUZDFLXGJLDG-UHFFFAOYSA-N -2 0 323.245 2.011 20 0 DEADRL CC[C@H](C)c1nc(Cl)c(C)c(NCCOP(=O)([O-])[O-])n1 ZINC001157796041 798280763 /nfs/dbraw/zinc/28/07/63/798280763.db2.gz SHKYGYFUFGMUSY-ZETCQYMHSA-N -2 0 323.717 2.473 20 0 DEADRL O=C1[N-]S(=O)(=O)c2cc(Nc3cccc([S-])c3)ccc21 ZINC001210949740 801491326 /nfs/dbraw/zinc/49/13/26/801491326.db2.gz GVOMZGHXEKWAGY-UHFFFAOYSA-N -2 0 306.368 2.151 20 0 DEADRL Cc1cc(NS(=O)(=O)c2cc(F)ccc2N)cc(O)c1F ZINC001216082130 801934820 /nfs/dbraw/zinc/93/48/20/801934820.db2.gz DKUJQBWSTPPKRV-UHFFFAOYSA-N -2 0 314.313 2.362 20 0 DEADRL CCCCOC(=O)[C@@H](C)Oc1ccc(OP(=O)([O-])[O-])cc1 ZINC001234332761 802355044 /nfs/dbraw/zinc/35/50/44/802355044.db2.gz RSRKYABCYWKLBX-SNVBAGLBSA-N -2 0 318.262 2.269 20 0 DEADRL O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2cncc(F)c2)cc1 ZINC000319279335 802625976 /nfs/dbraw/zinc/62/59/76/802625976.db2.gz IEXCZXDIMABZRO-UHFFFAOYSA-N -2 0 324.333 2.039 20 0 DEADRL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(C(F)F)o2)nc1 ZINC001595238427 949428998 /nfs/dbraw/zinc/42/89/98/949428998.db2.gz SINRFVHUWRSAGQ-UHFFFAOYSA-N -2 0 318.257 2.111 20 0 DEADRL O=C([O-])CSCC(=O)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000232389001 949769024 /nfs/dbraw/zinc/76/90/24/949769024.db2.gz HWNBNGGNWPEDIR-UHFFFAOYSA-N -2 0 310.158 2.455 20 0 DEADRL O=C([O-])C[C@H](NCc1ccc(Oc2ccccc2)o1)C(=O)[O-] ZINC001595129000 952025675 /nfs/dbraw/zinc/02/56/75/952025675.db2.gz PWAGLQAJUKHNPQ-LBPRGKRZSA-N -2 0 305.286 2.089 20 0 DEADRL C[C@@]1(C(=O)[O-])CCCN(C(=O)c2cc(F)c(F)c([O-])c2F)C1 ZINC000387850976 972144607 /nfs/dbraw/zinc/14/46/07/972144607.db2.gz JCEVCIFCKVSSAO-CQSZACIVSA-N -2 0 317.263 2.136 20 0 DEADRL O=C([O-])c1ccc(S(=O)(=O)[N-]c2cccc3c[nH]nc32)s1 ZINC000038058892 957353082 /nfs/dbraw/zinc/35/30/82/957353082.db2.gz NWYVRVQPYYRRGG-UHFFFAOYSA-N -2 0 323.355 2.123 20 0 DEADRL C[C@@H](C(=O)[O-])c1noc(-c2cccc(Br)c2[O-])n1 ZINC001588602086 959431224 /nfs/dbraw/zinc/43/12/24/959431224.db2.gz CQRBBBPKRSEZTP-RXMQYKEDSA-N -2 0 313.107 2.393 20 0 DEADRL Cc1c(F)cccc1-c1ccc(CN[C@H](CC(=O)[O-])C(=O)[O-])o1 ZINC001594263482 959725614 /nfs/dbraw/zinc/72/56/14/959725614.db2.gz WYCLIVPXQWXDJO-CYBMUJFWSA-N -2 0 321.304 2.412 20 0 DEADRL C=Cc1ccc(CCNS(=O)(=O)c2occc2C(=O)[O-])cc1 ZINC001573385434 963123277 /nfs/dbraw/zinc/12/32/77/963123277.db2.gz ZZAJXTAZDGMUIA-UHFFFAOYSA-N -2 0 321.354 2.142 20 0 DEADRL Cc1cccc(S(=O)(=O)[N-]c2cncc(C(=O)[O-])c2)c1F ZINC000313210101 963623517 /nfs/dbraw/zinc/62/35/17/963623517.db2.gz CERZKMBJFYARBP-UHFFFAOYSA-N -2 0 310.306 2.028 20 0 DEADRL CCOC(=O)c1csc(=NCc2ccc(C(=O)[O-])cc2)[n-]1 ZINC000386325201 968136514 /nfs/dbraw/zinc/13/65/14/968136514.db2.gz GIVLNTQPULDQKA-UHFFFAOYSA-N -2 0 306.343 2.052 20 0 DEADRL O=C([O-])COc1ccc(NC(=O)c2ccc(F)cc2[O-])cc1 ZINC000319719791 970564048 /nfs/dbraw/zinc/56/40/48/970564048.db2.gz MJTHYMHTNHNVHB-UHFFFAOYSA-N -2 0 305.261 2.247 20 0 DEADRL CC[C@@H](C(=O)[O-])N(C)C(=O)c1cccc(Br)c1[O-] ZINC001603496579 973450793 /nfs/dbraw/zinc/45/07/93/973450793.db2.gz NVWSVQQBCFQMOQ-VIFPVBQESA-N -2 0 316.151 2.090 20 0 DEADRL CCC(CC)(CC(=O)NCc1ccccc1CC(=O)[O-])C(=O)[O-] ZINC001595048093 979264241 /nfs/dbraw/zinc/26/42/41/979264241.db2.gz URTKKEBTMXSMOB-UHFFFAOYSA-N -2 0 321.373 2.211 20 0 DEADRL CC[C@@H](c1ccc(F)cc1)S(=O)(=O)c1ncc(C(=O)[O-])[n-]1 ZINC001595359585 980743210 /nfs/dbraw/zinc/74/32/10/980743210.db2.gz DYXFKOXRMCIRSX-NSHDSACASA-N -2 0 312.322 2.172 20 0 DEADRL CCCC(C)(C)C(=O)[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC001595537741 981388465 /nfs/dbraw/zinc/38/84/65/981388465.db2.gz AEZOLBTYHFPNPP-UHFFFAOYSA-N -2 0 313.375 2.016 20 0 DEADRL CCc1[nH]c(C(=O)N2CCCC[C@@H]2CC(=O)[O-])c(C)c1C(=O)[O-] ZINC001597360638 987514567 /nfs/dbraw/zinc/51/45/67/987514567.db2.gz BRLWBHAVTFJWQZ-SNVBAGLBSA-N -2 0 322.361 2.053 20 0 DEADRL CCc1cc(C(=O)[O-])c(NC(=O)[C@@H]2CCC[C@@H]2C(=O)[O-])s1 ZINC001597440637 987799960 /nfs/dbraw/zinc/79/99/60/987799960.db2.gz HPGSNZPXPBRLOX-BDAKNGLRSA-N -2 0 311.359 2.448 20 0 DEADRL CCc1cnc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)o1 ZINC001597632350 988603311 /nfs/dbraw/zinc/60/33/11/988603311.db2.gz TVPFWMHOBPDPPA-UHFFFAOYSA-N -2 0 310.331 2.044 20 0 DEADRL C[C@@H]1CN(C(=O)c2cc(F)cc(Cl)c2[O-])C[C@H]1CC(=O)[O-] ZINC001599862614 989193526 /nfs/dbraw/zinc/19/35/26/989193526.db2.gz IZZMDWWEYLAWGP-HTQZYQBOSA-N -2 0 315.728 2.368 20 0 DEADRL CC(C)[C@]1(C(=O)[O-])C[C@H]1C(=O)Nc1ccc(F)c(C(=O)[O-])c1 ZINC001591058602 991475126 /nfs/dbraw/zinc/47/51/26/991475126.db2.gz RIVICOKJDYKQEK-ZUZCIYMTSA-N -2 0 309.293 2.209 20 0 DEADRL CN(Cc1nc(=O)c2sccc2[n-]1)c1cccc(C(=O)[O-])n1 ZINC001598538241 992866344 /nfs/dbraw/zinc/86/63/44/992866344.db2.gz JVXOXGUHABVRBX-UHFFFAOYSA-N -2 0 316.342 2.127 20 0 DEADRL C[C@H](C(=O)[O-])c1ccc(NC(=O)[C@@H]2[C@H](C(=O)[O-])C2(C)C)cc1 ZINC001603206474 1069907518 /nfs/dbraw/zinc/90/75/18/1069907518.db2.gz UJORVLJWMGIIGD-KPXOXKRLSA-N -2 0 305.330 2.170 20 0 DEADRL CC(C)(C(=O)[N-]OCCCC(=O)[O-])c1ccc(F)cc1F ZINC001603239129 1069918311 /nfs/dbraw/zinc/91/83/11/1069918311.db2.gz NHOZKOBFDCYGHL-UHFFFAOYSA-N -2 0 301.289 2.155 20 0 DEADRL CC1(C)C[C@@]1(C(=O)[O-])C(=O)Nc1ccc(C(=O)[O-])c(Cl)c1 ZINC001604518412 1070420240 /nfs/dbraw/zinc/42/02/40/1070420240.db2.gz HBEWMOWJMMNTJH-AWEZNQCLSA-N -2 0 311.721 2.478 20 0 DEADRL CCCCC[C@H](NC(=O)c1cc(F)c([O-])c(F)c1)C(=O)[O-] ZINC001605258360 1070662129 /nfs/dbraw/zinc/66/21/29/1070662129.db2.gz BUCTZQSIFYUCQH-NSHDSACASA-N -2 0 301.289 2.434 20 0 DEADRL CN(Cc1ccc(C(=O)[O-])cc1)C(=O)[C@@H](C(=O)[O-])C1CCCC1 ZINC001606150151 1071053526 /nfs/dbraw/zinc/05/35/26/1071053526.db2.gz LYCCGEZCCDISEB-AWEZNQCLSA-N -2 0 319.357 2.234 20 0 DEADRL CSc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])nc2)cc1 ZINC001607410419 1071435570 /nfs/dbraw/zinc/43/55/70/1071435570.db2.gz YZQLWKBEPYBWJI-UHFFFAOYSA-N -2 0 324.383 2.303 20 0 DEADRL Cc1cc(C(=O)[O-])oc1C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)[O-] ZINC001607601736 1071489945 /nfs/dbraw/zinc/48/99/45/1071489945.db2.gz IYYYYOGBKREOFS-MXWKQRLJSA-N -2 0 321.329 2.144 20 0 DEADRL Cc1cc(NC(=O)N2CC[C@@](C)(C(=O)[O-])C2)ccc1C(=O)[O-] ZINC001607683486 1071526055 /nfs/dbraw/zinc/52/60/55/1071526055.db2.gz XYMRJDAXLRVSCZ-OAHLLOKOSA-N -2 0 306.318 2.022 20 0 DEADRL Cc1cc(NC(=O)N2CC[C@@H](C(=O)[O-])[C@H](C)C2)ccc1C(=O)[O-] ZINC001607682832 1071524883 /nfs/dbraw/zinc/52/48/83/1071524883.db2.gz SPNDTBVLXYMNDC-ZWNOBZJWSA-N -2 0 320.345 2.268 20 0 DEADRL Cc1ccc(NC(=O)N2C[C@@H](C)C[C@H](C(=O)[O-])C2)cc1C(=O)[O-] ZINC001607801614 1071562309 /nfs/dbraw/zinc/56/23/09/1071562309.db2.gz BRPRDLNGMPYGCE-ONGXEEELSA-N -2 0 320.345 2.268 20 0 DEADRL CCOc1cc(C(=O)Nc2cc(C(C)=O)cc(F)c2[O-])on1 ZINC001635383375 1078449385 /nfs/dbraw/zinc/44/93/85/1078449385.db2.gz NSIXTQSAKMRPDF-UHFFFAOYSA-N -2 0 308.265 2.373 20 0 DEADRL O=C([O-])[C@H](CC1CC1)NC(=O)c1cc(F)cc(Cl)c1[O-] ZINC001574309027 1069195862 /nfs/dbraw/zinc/19/58/62/1069195862.db2.gz RFISOJVGQOGUKI-JTQLQIEISA-N -2 0 301.701 2.168 20 0 DEADRL O=C([O-])[C@@H](CNC(=O)c1ccc(F)cc1[O-])Cc1ccccc1 ZINC001574321797 1069198542 /nfs/dbraw/zinc/19/85/42/1069198542.db2.gz GGFBIFCUVFIUNW-GFCCVEGCSA-N -2 0 317.316 2.205 20 0 DEADRL O=C([O-])[C@H]1C[C@H]2C[C@@H](NC(=O)c3ccc([O-])c(Cl)c3)[C@H]2C1 ZINC001551446400 1074220230 /nfs/dbraw/zinc/22/02/30/1074220230.db2.gz BSGPBSNXFXTFTI-QFOLPQNPSA-N -2 0 309.749 2.275 20 0 DEADRL Cc1ccc(C(=O)[O-])cc1NC(=O)C1(C(=O)[O-])CCSCC1 ZINC001600354018 1077185781 /nfs/dbraw/zinc/18/57/81/1077185781.db2.gz HWLBPFWHADLPDV-UHFFFAOYSA-N -2 0 323.370 2.230 20 0 DEADRL Cc1ccc(NC(=O)NC(C)(C)CCC(=O)[O-])c(C(=O)[O-])c1 ZINC001600453337 1077204730 /nfs/dbraw/zinc/20/47/30/1077204730.db2.gz RZVUPVZPCQXZBO-UHFFFAOYSA-N -2 0 308.334 2.458 20 0 DEADRL Cc1csc(C(=O)[O-])c1S(=O)(=O)[N-]c1nc(C)c(C)o1 ZINC001600655444 1077241881 /nfs/dbraw/zinc/24/18/81/1077241881.db2.gz WOMFIIDNDNUWNR-UHFFFAOYSA-N -2 0 316.360 2.160 20 0 DEADRL Cc1csc(S(=O)(=O)[N-]c2cc(C)[nH]c2C(=O)[O-])c1 ZINC001600664795 1077243720 /nfs/dbraw/zinc/24/37/20/1077243720.db2.gz SDFRLVIHQCFSNF-UHFFFAOYSA-N -2 0 300.361 2.192 20 0 DEADRL Cc1nc(NC(=O)c2cc(F)c([O-])c(F)c2)sc1C(=O)[O-] ZINC001600713112 1077254779 /nfs/dbraw/zinc/25/47/79/1077254779.db2.gz NBAWFONVHXLOFL-UHFFFAOYSA-N -2 0 314.269 2.386 20 0 DEADRL Cc1nn(-c2ccccc2C(=O)[O-])c(C)c1C[C@H](C)C(=O)[O-] ZINC001600765087 1077266303 /nfs/dbraw/zinc/26/63/03/1077266303.db2.gz CLIYECHCRPDUGX-VIFPVBQESA-N -2 0 302.330 2.451 20 0 DEADRL Cc1oncc1[N-]S(=O)(=O)c1ccc(Cl)cc1C(=O)[O-] ZINC001600864426 1077290724 /nfs/dbraw/zinc/29/07/24/1077290724.db2.gz NQEGJJKQGZNJTA-UHFFFAOYSA-N -2 0 316.722 2.135 20 0 DEADRL O=C([O-])c1cccc(NC(=O)NC2CCC(C(=O)[O-])CC2)c1 ZINC001601615644 1077419126 /nfs/dbraw/zinc/41/91/26/1077419126.db2.gz XMWVHNZWLZBQJR-UHFFFAOYSA-N -2 0 306.318 2.150 20 0 DEADRL O=C([O-])C[C@H]1CSCCN1C(=O)c1cccc(Cl)c1[O-] ZINC001601968619 1077485308 /nfs/dbraw/zinc/48/53/08/1077485308.db2.gz BBKUPTDRDSQIJE-QMMMGPOBSA-N -2 0 315.778 2.078 20 0 DEADRL O=C([O-])CCCCNC(=O)Nc1ccc(CCC(=O)[O-])cc1 ZINC001601988551 1077489227 /nfs/dbraw/zinc/48/92/27/1077489227.db2.gz JAAYPHZMFCAYSR-UHFFFAOYSA-N -2 0 308.334 2.080 20 0 DEADRL O=C([O-])[C@@H]1CCCN1C(=O)c1cccc(C(F)(F)F)c1[O-] ZINC001602173941 1077519974 /nfs/dbraw/zinc/51/99/74/1077519974.db2.gz ARQNWTAHEPVDGJ-VIFPVBQESA-N -2 0 303.236 2.100 20 0 DEADRL Cn1c(C(=O)[O-])ccc1C(=O)Nc1ccc2[n-]c(=S)oc2c1 ZINC001608083110 1077590462 /nfs/dbraw/zinc/59/04/62/1077590462.db2.gz CYURTNVTGCYIIV-UHFFFAOYSA-N -2 0 317.326 2.406 20 0 DEADRL O=C([O-])CC1CC(NC(=O)c2ccc3[n-]c(=S)oc3c2)C1 ZINC001608692388 1077678810 /nfs/dbraw/zinc/67/88/10/1077678810.db2.gz DBTXBBHQYFWRQZ-UHFFFAOYSA-N -2 0 306.343 2.100 20 0 DEADRL O=C([O-])CC[C@@H]1CCCCN1C(=O)[C@H]1CCC[C@H](C(=O)[O-])C1 ZINC001608707156 1077681771 /nfs/dbraw/zinc/68/17/71/1077681771.db2.gz MPMHUZQYBCYIRS-AVGNSLFASA-N -2 0 311.378 2.123 20 0 DEADRL O=C([O-])C[C@@H](Cc1ccccc1)NC(=O)c1cccc(F)c1[O-] ZINC001608769501 1077691677 /nfs/dbraw/zinc/69/16/77/1077691677.db2.gz OQTFZEGVELQWNO-GFCCVEGCSA-N -2 0 317.316 2.347 20 0 DEADRL O=C([O-])c1cncc(S(=O)(=O)[N-]c2ccc3[nH]ccc3c2)c1 ZINC001608983143 1077733675 /nfs/dbraw/zinc/73/36/75/1077733675.db2.gz PXDDEAIVOAHOQX-UHFFFAOYSA-N -2 0 317.326 2.062 20 0 DEADRL COc1ccsc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])s1 ZINC001610368931 1078009854 /nfs/dbraw/zinc/00/98/54/1078009854.db2.gz OBTDNEKZBIJGCT-UHFFFAOYSA-N -2 0 319.385 2.317 20 0 DEADRL Cc1c(NC(=O)N2CC[C@](C)(C(=O)[O-])C2)cccc1C(=O)[O-] ZINC001610420610 1078017807 /nfs/dbraw/zinc/01/78/07/1078017807.db2.gz IXVUMKJHQOYSTN-HNNXBMFYSA-N -2 0 306.318 2.022 20 0 DEADRL 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