smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1noc(C)c1S(=O)(=O)[N-]CCSc1ccccc1 ZINC000017333709 182084136 /nfs/dbraw/zinc/08/41/36/182084136.db2.gz UEJSBQPGGCWCRT-UHFFFAOYSA-N -1 3 312.416 2.362 40 0 DEABHM COc1ccc(F)c(CN2CC[C@H](c3cc(=O)[n-]c(C)n3)C2)c1 ZINC000019285207 182111602 /nfs/dbraw/zinc/11/16/02/182111602.db2.gz PLESPRQIFGMIIP-LBPRGKRZSA-N -1 3 317.364 2.216 40 0 DEABHM Cc1nc(C)c(CC(=O)N[C@H]2CCCc3ccccc32)c(=O)[n-]1 ZINC000019937539 182168052 /nfs/dbraw/zinc/16/80/52/182168052.db2.gz OYMKBEVDMLUXDT-INIZCTEOSA-N -1 3 311.385 2.123 40 0 DEABHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)COc1ccccc1C ZINC000057020743 184024992 /nfs/dbraw/zinc/02/49/92/184024992.db2.gz ODEPETMTPHBIAN-LLVKDONJSA-N -1 3 324.402 2.346 40 0 DEABHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)COc1ccc(C)cc1 ZINC000065794940 184379943 /nfs/dbraw/zinc/37/99/43/184379943.db2.gz CASARCMJDNGJKO-NSHDSACASA-N -1 3 324.402 2.346 40 0 DEABHM CS(=O)(=O)[N-]c1ccc(C(=O)NCc2ccc(F)cc2)cc1 ZINC000011611111 401774985 /nfs/dbraw/zinc/77/49/85/401774985.db2.gz GQMGSHPVECPGMV-UHFFFAOYSA-N -1 3 322.361 2.127 40 0 DEABHM CCOC(=O)c1c(O)cc([O-])cc1CCc1cc(O)cc(O)c1 ZINC000035973522 401901235 /nfs/dbraw/zinc/90/12/35/401901235.db2.gz KBMZFZTZHDZAGM-UHFFFAOYSA-N -1 3 318.325 2.471 40 0 DEABHM CS(=O)(=O)c1cn[n-]c1-c1ccc(Br)cc1 ZINC000095097873 402025667 /nfs/dbraw/zinc/02/56/67/402025667.db2.gz QTXXMWFLRPZLSE-UHFFFAOYSA-N -1 3 301.165 2.243 40 0 DEABHM CS(=O)(=O)c1c[n-]nc1-c1ccc(Br)cc1 ZINC000095097873 402025669 /nfs/dbraw/zinc/02/56/69/402025669.db2.gz QTXXMWFLRPZLSE-UHFFFAOYSA-N -1 3 301.165 2.243 40 0 DEABHM CS(=O)(=O)[N-]c1cc2sc(N)nc2c(Br)c1 ZINC000226314380 402327169 /nfs/dbraw/zinc/32/71/69/402327169.db2.gz XCRCGAVJOXXKTD-UHFFFAOYSA-N -1 3 322.209 2.013 40 0 DEABHM CO[C@@H]1CCC[C@@H](NC(=O)c2cc(C(C)C)ccc2[O-])[C@H]1O ZINC000257257218 402709469 /nfs/dbraw/zinc/70/94/69/402709469.db2.gz KOPAKPRLXUWBMG-FVQBIDKESA-N -1 3 307.390 2.174 40 0 DEABHM CS(=O)(=O)[N-]c1nc2ccccc2n1Cc1ccccc1 ZINC000027923196 1078180311 /nfs/dbraw/zinc/18/03/11/1078180311.db2.gz JJWCVHSKRIEYND-UHFFFAOYSA-N -1 3 301.371 2.456 40 0 DEABHM O=c1[n-]c(-c2cccnc2)nc2c1CN(Cc1ccoc1)CC2 ZINC000072339849 191125992 /nfs/dbraw/zinc/12/59/92/191125992.db2.gz CRDXIKDKYPCHBH-UHFFFAOYSA-N -1 3 308.341 2.396 40 0 DEABHM O=c1[n-]c(-c2ccccn2)nc2c1CN(Cc1ccccn1)CC2 ZINC000072339885 191126369 /nfs/dbraw/zinc/12/63/69/191126369.db2.gz MHIXWCLEJAEKGA-UHFFFAOYSA-N -1 3 319.368 2.198 40 0 DEABHM O=c1[n-]c(-c2cccnc2)nc2c1CN(Cc1cccnc1)CC2 ZINC000072339842 191126573 /nfs/dbraw/zinc/12/65/73/191126573.db2.gz GPFMDVFTIFZZLF-UHFFFAOYSA-N -1 3 319.368 2.198 40 0 DEABHM O=C(c1ccc2n[n-]nc2c1)N1CCC[C@@H](Cc2cccnc2)C1 ZINC000257312017 203036963 /nfs/dbraw/zinc/03/69/63/203036963.db2.gz UMBRJPBIHYPRAM-AWEZNQCLSA-N -1 3 321.384 2.448 40 0 DEABHM CCCC(=O)N[C@@H](c1cc(=O)[n-]c(-c2cccnc2)n1)C(C)C ZINC000019501727 182125775 /nfs/dbraw/zinc/12/57/75/182125775.db2.gz AOGNLAJUAONOAS-MRXNPFEDSA-N -1 3 314.389 2.445 40 0 DEABHM CC(C)[C@H](NC(=O)C1CC1)c1cc(=O)[n-]c(-c2cccnc2)n1 ZINC000019445625 182123768 /nfs/dbraw/zinc/12/37/68/182123768.db2.gz YOSMAEWCNNDYBM-HNNXBMFYSA-N -1 3 312.373 2.055 40 0 DEABHM Cc1nc2c(c(=O)[n-]1)CN(Cc1ccc3ccccc3n1)CC2 ZINC000012145335 401780497 /nfs/dbraw/zinc/78/04/97/401780497.db2.gz KZNCHPANIPIPCX-UHFFFAOYSA-N -1 3 306.369 2.185 40 0 DEABHM N=c1sc(C(=O)c2cccs2)nn1-c1ccc([O-])cc1 ZINC000068602085 402202743 /nfs/dbraw/zinc/20/27/43/402202743.db2.gz NFSQOPUQYHPTRF-UHFFFAOYSA-N -1 3 303.368 2.411 40 0 DEABHM Cc1ccc(CN2CCO[C@@H](c3nc(C)cc(=O)[n-]3)C2)s1 ZINC000257223940 402704758 /nfs/dbraw/zinc/70/47/58/402704758.db2.gz DZPIQZGXTMAMGY-CYBMUJFWSA-N -1 3 305.403 2.434 40 0 DEABHM O=c1[n-]c(-c2cccc(Br)c2)nc2nccnc12 ZINC000225733936 225208108 /nfs/dbraw/zinc/20/81/08/225208108.db2.gz FPFBDHKFLZLIEE-UHFFFAOYSA-N -1 3 303.119 2.143 40 0 DEABHM CCN(CC)C(=O)c1ccc([N-]S(C)(=O)=O)cc1Cl ZINC000020493545 182224580 /nfs/dbraw/zinc/22/45/80/182224580.db2.gz GDJYLDKAUIOJDX-UHFFFAOYSA-N -1 3 304.799 2.194 40 0 DEABHM N[C@](CC(=O)OCc1ccccc1)(Cc1ccccc1)C(=O)[O-] ZINC000064219529 184292648 /nfs/dbraw/zinc/29/26/48/184292648.db2.gz UZRYYUHHPZHBTJ-SFHVURJKSA-N -1 3 313.353 2.145 40 0 DEABHM O=S(=O)([N-]C[C@H]1CCCO1)c1ccc(Cl)c(Cl)c1 ZINC000033632808 401892006 /nfs/dbraw/zinc/89/20/06/401892006.db2.gz OMVCAAVSAIZWNU-MRVPVSSYSA-N -1 3 310.202 2.451 40 0 DEABHM CCOC(=O)CSc1n[n-]c(COc2ccccc2F)n1 ZINC000409385207 528853263 /nfs/dbraw/zinc/85/32/63/528853263.db2.gz KATCXVQVGDDPLS-UHFFFAOYSA-N -1 3 311.338 2.178 40 0 DEABHM O=c1[n-]c(-c2ccncc2)nc2c1CN(Cc1ccccn1)CC2 ZINC000072339811 191126658 /nfs/dbraw/zinc/12/66/58/191126658.db2.gz MHFVRQWVJGDVLM-UHFFFAOYSA-N -1 3 319.368 2.198 40 0 DEABHM CC(=O)N1CCC[C@@H](c2csc([N-]c3cnccn3)n2)C1 ZINC000072363480 191133013 /nfs/dbraw/zinc/13/30/13/191133013.db2.gz LRIOZBXWNPSSEB-LLVKDONJSA-N -1 3 303.391 2.403 40 0 DEABHM Cc1cccc(CN2CCc3nc(N4CCCC4)[n-]c(=O)c3C2)c1 ZINC000072389564 191147701 /nfs/dbraw/zinc/14/77/01/191147701.db2.gz GIMJRSJGAFTJLN-UHFFFAOYSA-N -1 3 324.428 2.237 40 0 DEABHM Cc1nc2c(c(=O)[n-]1)CCN(Cc1coc3ccccc3c1=O)C2 ZINC000019576643 182131268 /nfs/dbraw/zinc/13/12/68/182131268.db2.gz GKMUYKPPUOJTLA-UHFFFAOYSA-N -1 3 323.352 2.155 40 0 DEABHM CSc1ccccc1NC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000019937499 182168013 /nfs/dbraw/zinc/16/80/13/182168013.db2.gz IGUNQYICFOSXGD-UHFFFAOYSA-N -1 3 303.387 2.290 40 0 DEABHM NC(=O)CSc1nnc(-c2cc3ccccc3cc2[O-])o1 ZINC000000411409 401696649 /nfs/dbraw/zinc/69/66/49/401696649.db2.gz RIGBVHUSUPWYDC-UHFFFAOYSA-N -1 3 301.327 2.173 40 0 DEABHM CCCn1nnnc1[N-]C(=O)COc1ccc(C(C)C)cc1 ZINC000000569519 401701725 /nfs/dbraw/zinc/70/17/25/401701725.db2.gz XAGXKYHEFOQAOM-UHFFFAOYSA-N -1 3 303.366 2.224 40 0 DEABHM COC(=O)c1cc(Cl)cc(I)c1[O-] ZINC000036462444 401905510 /nfs/dbraw/zinc/90/55/10/401905510.db2.gz ZKFLKMGDSPSVEE-UHFFFAOYSA-N -1 3 312.490 2.437 40 0 DEABHM O=C([O-])c1ccccc1-c1ccc(CN2CC[C@H](CO)C2)o1 ZINC000257244768 402707584 /nfs/dbraw/zinc/70/75/84/402707584.db2.gz IMRMUEKQCSBKNF-LBPRGKRZSA-N -1 3 301.342 2.459 40 0 DEABHM C[C@@H]1CC[C@H]2C(=O)N([N-]C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 ZINC000136175541 355867301 /nfs/dbraw/zinc/86/73/01/355867301.db2.gz NHIPRBYVXLJJST-CKYFFXLPSA-N -1 3 320.776 2.406 40 0 DEABHM Cc1nc([C@@H]2CN(Cc3ccc(Cl)cn3)CCO2)cc(=O)[n-]1 ZINC000257298290 203024117 /nfs/dbraw/zinc/02/41/17/203024117.db2.gz RLBPCHLZIXXGBG-AWEZNQCLSA-N -1 3 320.780 2.113 40 0 DEABHM COc1ccc(-n2[n-]c3[nH]c(C(C)(C)C)cc(=O)c3c2=O)cc1 ZINC000017052383 182070880 /nfs/dbraw/zinc/07/08/80/182070880.db2.gz SRQXKOOQHSUVPO-UHFFFAOYSA-N -1 3 313.357 2.313 40 0 DEABHM COc1ccc(-n2nc3[nH]c(C(C)(C)C)cc(=O)c3c2[O-])cc1 ZINC000017052383 182070883 /nfs/dbraw/zinc/07/08/83/182070883.db2.gz SRQXKOOQHSUVPO-UHFFFAOYSA-N -1 3 313.357 2.313 40 0 DEABHM Cc1nc([C@H]2CCN(Cc3ccc(F)c(F)c3)C2)cc(=O)[n-]1 ZINC000019285231 182111987 /nfs/dbraw/zinc/11/19/87/182111987.db2.gz ZXYNEDSDOQHITQ-LBPRGKRZSA-N -1 3 305.328 2.346 40 0 DEABHM CCC(CC)C(=O)N[C@@H](C)c1cc(=O)[n-]c(-c2cccnc2)n1 ZINC000019500242 182125785 /nfs/dbraw/zinc/12/57/85/182125785.db2.gz MQKXQHGCUPWWGI-NSHDSACASA-N -1 3 314.389 2.445 40 0 DEABHM O=C(C1CC1)N1CCC[C@@H](c2nc(-c3ccncc3)cc(=O)[n-]2)C1 ZINC000013268219 401798358 /nfs/dbraw/zinc/79/83/58/401798358.db2.gz ZRBJQLMXQIHWOJ-CQSZACIVSA-N -1 3 324.384 2.360 40 0 DEABHM CCOC(=O)c1nnc(C2CCN(C(=O)OC(C)(C)C)CC2)[n-]1 ZINC000085385735 401915043 /nfs/dbraw/zinc/91/50/43/401915043.db2.gz WSHLYJWPIZRLTO-UHFFFAOYSA-N -1 3 324.381 2.096 40 0 DEABHM CCOC(=O)c1nc(C2CCN(C(=O)OC(C)(C)C)CC2)n[n-]1 ZINC000085385735 401915044 /nfs/dbraw/zinc/91/50/44/401915044.db2.gz WSHLYJWPIZRLTO-UHFFFAOYSA-N -1 3 324.381 2.096 40 0 DEABHM CC[C@@H](C)NC(=O)c1ccc([N-]S(C)(=O)=O)c(Cl)c1 ZINC000044841707 401948140 /nfs/dbraw/zinc/94/81/40/401948140.db2.gz YWVROVQPRLMAEP-MRVPVSSYSA-N -1 3 304.799 2.240 40 0 DEABHM Nc1cc(C(=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1 ZINC000225322821 539730293 /nfs/dbraw/zinc/73/02/93/539730293.db2.gz WXIKFAIWIUBQOX-UHFFFAOYSA-N -1 3 311.385 2.289 40 0 DEABHM CN(C)c1nc(C2CCN(Cc3ccccn3)CC2)cc(=O)[n-]1 ZINC000019585134 182132456 /nfs/dbraw/zinc/13/24/56/182132456.db2.gz FJAJFKUBKVBQSM-UHFFFAOYSA-N -1 3 313.405 2.023 40 0 DEABHM CCOC(=O)C(=O)[N-]C(=O)C(c1ccccc1)c1ccccc1 ZINC000001752068 401710379 /nfs/dbraw/zinc/71/03/79/401710379.db2.gz UVRAXRAGIPXGJV-UHFFFAOYSA-N -1 3 311.337 2.024 40 0 DEABHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)COc1ccc(C)cc1 ZINC000067433282 402158901 /nfs/dbraw/zinc/15/89/01/402158901.db2.gz CASARCMJDNGJKO-LLVKDONJSA-N -1 3 324.402 2.346 40 0 DEABHM Cc1ccc(S(=O)(=O)Nc2[n-]c(=O)nc3ccccc32)cc1 ZINC000028527242 418413450 /nfs/dbraw/zinc/41/34/50/418413450.db2.gz KLBNROMOINSPKQ-UHFFFAOYSA-N -1 3 315.354 2.445 40 0 DEABHM CCCCNC(=O)c1ccc([N-]S(C)(=O)=O)c(Cl)c1 ZINC000216481459 333388544 /nfs/dbraw/zinc/38/85/44/333388544.db2.gz FFHVJPNAZUSGQN-UHFFFAOYSA-N -1 3 304.799 2.241 40 0 DEABHM CCC(=O)N1CCC[C@H](c2cnc([N-]c3ncccn3)cn2)C1 ZINC000072362217 191131296 /nfs/dbraw/zinc/13/12/96/191131296.db2.gz PQMQUWAWQAKEAC-LBPRGKRZSA-N -1 3 312.377 2.126 40 0 DEABHM CN1c2ccc(Br)cc2[C@]([O-])(C(F)(F)F)C1=O ZINC000096142532 283263437 /nfs/dbraw/zinc/26/34/37/283263437.db2.gz FZPBEJLRMYJCJV-SECBINFHSA-N -1 3 310.069 2.175 40 0 DEABHM Cc1ccc(CC(=O)N2CCC[C@H]2c2nc(C)cc(=O)[n-]2)cc1 ZINC000019209585 182107186 /nfs/dbraw/zinc/10/71/86/182107186.db2.gz DQWWQIRYGPGQDA-HNNXBMFYSA-N -1 3 311.385 2.293 40 0 DEABHM CC(C)CCNC(=O)c1ccc([N-]S(C)(=O)=O)c(Cl)c1 ZINC000038752937 183008681 /nfs/dbraw/zinc/00/86/81/183008681.db2.gz OTXJJGPFPAWVEN-UHFFFAOYSA-N -1 3 318.826 2.487 40 0 DEABHM CCC1=C[C@@]([O-])(C(F)(F)F)N(S(=O)(=O)c2ccccc2)N1 ZINC000000199862 401690110 /nfs/dbraw/zinc/69/01/10/401690110.db2.gz JIBJXTTZOXYBQV-LLVKDONJSA-N -1 3 322.308 2.098 40 0 DEABHM CC[C@H](C)NC(=O)c1ccc([N-]S(C)(=O)=O)c(Cl)c1 ZINC000044841712 401948302 /nfs/dbraw/zinc/94/83/02/401948302.db2.gz YWVROVQPRLMAEP-QMMMGPOBSA-N -1 3 304.799 2.240 40 0 DEABHM COCC[C@@H]1CO[C@@]2(C1)CCCN(C(=O)c1ccc([O-])cc1)C2 ZINC000096073395 402056624 /nfs/dbraw/zinc/05/66/24/402056624.db2.gz BTOMXNMLRVHEDM-KBXCAEBGSA-N -1 3 319.401 2.440 40 0 DEABHM O=c1cc(-c2cccnc2)nc([C@@H]2CCN(c3ncccn3)C2)[n-]1 ZINC000257236914 402706845 /nfs/dbraw/zinc/70/68/45/402706845.db2.gz HEHXQCZGZHDCJU-CYBMUJFWSA-N -1 3 320.356 2.028 40 0 DEABHM Cc1nccc([C@H]2CCCN(C(=O)c3ccc4n[n-]nc4c3)C2)n1 ZINC000257201611 402702480 /nfs/dbraw/zinc/70/24/80/402702480.db2.gz AIIBNIDZOMTHIR-ZDUSSCGKSA-N -1 3 322.372 2.076 40 0 DEABHM C[C@H](NC(=O)C(C)(C)C)c1cc(=O)[n-]c(-c2cccnc2)n1 ZINC000019458425 182123983 /nfs/dbraw/zinc/12/39/83/182123983.db2.gz LSHIFDNBHFMQHZ-JTQLQIEISA-N -1 3 300.362 2.055 40 0 DEABHM CN(c1ccc(C(N)=O)cc1)c1c([O-])c2ccccc2[nH]c1=O ZINC000008615149 401754779 /nfs/dbraw/zinc/75/47/79/401754779.db2.gz XSLOALFHLJSWRC-UHFFFAOYSA-N -1 3 309.325 2.101 40 0 DEABHM CN(c1ccc(C(N)=O)cc1)c1c([O-])[nH]c2ccccc2c1=O ZINC000008615149 401754780 /nfs/dbraw/zinc/75/47/80/401754780.db2.gz 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