smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(O)CN(Cc1ccccc1)Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000339076886 277314380 /nfs/dbraw/zinc/31/43/80/277314380.db2.gz GSWUTABUUMWRAZ-UHFFFAOYSA-N -1 1 330.384 3.074 10 5 EGBEMM CC[C@@H](C)Sc1nc(Cc2ccc([N+](=O)[O-])cc2)c(C)c(=O)[n-]1 ZINC000013474600 453465445 /nfs/dbraw/zinc/46/54/45/453465445.db2.gz BAHICYQJMLPTQF-SNVBAGLBSA-N -1 1 333.413 3.468 10 5 EGBEMM Cc1n[nH]c(C(C)C)c1C(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000095939394 454233995 /nfs/dbraw/zinc/23/39/95/454233995.db2.gz RJRQBNSVCOQVJO-UHFFFAOYSA-N -1 1 338.751 3.361 10 5 EGBEMM O=C(c1ccc([O-])cc1)C1CCN(Cc2csc([N+](=O)[O-])c2)CC1 ZINC000078820217 454325061 /nfs/dbraw/zinc/32/50/61/454325061.db2.gz CGMFZUNXNFWQKI-UHFFFAOYSA-N -1 1 346.408 3.457 10 5 EGBEMM O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)c1cn[nH]c1-c1ccc(F)cc1 ZINC000182089902 455432706 /nfs/dbraw/zinc/43/27/06/455432706.db2.gz MJLFHUAUPRKZEQ-UHFFFAOYSA-N -1 1 342.286 3.082 10 5 EGBEMM COc1ccc([N+](=O)[O-])cc1CSc1nc(C2CC2)cc(=O)[n-]1 ZINC000188132941 456004968 /nfs/dbraw/zinc/00/49/68/456004968.db2.gz DMAHDAPXXYYHHJ-UHFFFAOYSA-N -1 1 333.369 3.269 10 5 EGBEMM O=C(Nc1cc(Cl)cc([N+](=O)[O-])c1[O-])c1cc(-c2ccoc2)n[nH]1 ZINC000542752378 459588843 /nfs/dbraw/zinc/58/88/43/459588843.db2.gz SCAUJUQXYPYBJH-UHFFFAOYSA-N -1 1 348.702 3.189 10 5 EGBEMM O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CC2(CCCC2)[C@@H]1c1ccco1 ZINC000598038200 460152083 /nfs/dbraw/zinc/15/20/83/460152083.db2.gz AJBOJJYGASPLSY-AWEZNQCLSA-N -1 1 343.339 3.046 10 5 EGBEMM Cc1ccc(F)c(-c2cc(NC(=O)c3ccc([N+](=O)[O-])[n-]3)n[nH]2)c1 ZINC001160903197 1382228250 /nfs/dbraw/zinc/22/82/50/1382228250.db2.gz PLJTWSSYPOKNGU-UHFFFAOYSA-N -1 1 329.291 3.013 10 5 EGBEMM O=C(N[C@@H](c1ccc(Cl)cc1)C1CC1)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000187547490 144160479 /nfs/dbraw/zinc/16/04/79/144160479.db2.gz QEUGPTNVQMQBBN-CQSZACIVSA-N -1 1 347.758 3.230 10 5 EGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccc3ccccc3c2)s1 ZINC000084605871 307444836 /nfs/dbraw/zinc/44/48/36/307444836.db2.gz XIZJPHRAAPFEHG-UHFFFAOYSA-N -1 1 348.405 3.288 10 5 EGBEMM O=[N+]([O-])c1ccccc1CS(=O)(=O)[N-]c1ccc(C2CCC2)cn1 ZINC000295263881 308308815 /nfs/dbraw/zinc/30/88/15/308308815.db2.gz YJJCPCVUZNGJLY-UHFFFAOYSA-N -1 1 347.396 3.199 10 5 EGBEMM C[C@@H](CC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1 ZINC000504484432 312006924 /nfs/dbraw/zinc/00/69/24/312006924.db2.gz SORYGJONCIMVKI-NSHDSACASA-N -1 1 340.426 3.128 10 5 EGBEMM Cc1ccc([N+](=O)[O-])c(C)c1[N-]S(=O)(=O)c1ccc(F)cc1C ZINC000091054416 454372257 /nfs/dbraw/zinc/37/22/57/454372257.db2.gz DAHLOQZWGBZXDU-UHFFFAOYSA-N -1 1 338.360 3.460 10 5 EGBEMM COc1ccc(N(C(=O)c2ccc([N+](=O)[O-])[n-]2)[C@H](C)C2CC2)cc1 ZINC000299519260 456716328 /nfs/dbraw/zinc/71/63/28/456716328.db2.gz DKGFIVNCNGZMHF-LLVKDONJSA-N -1 1 329.356 3.377 10 5 EGBEMM O=C(Nc1ccccc1OCc1cscn1)c1ccc([N+](=O)[O-])[n-]1 ZINC000355760687 457416420 /nfs/dbraw/zinc/41/64/20/457416420.db2.gz CNGKZBLZHUWAMD-UHFFFAOYSA-N -1 1 344.352 3.211 10 5 EGBEMM O=C(N[C@@H]1C[C@H]1c1ccc2ccccc2c1)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000437320185 458444380 /nfs/dbraw/zinc/44/43/80/458444380.db2.gz FESVGVRENQYQAE-JKSUJKDBSA-N -1 1 349.346 3.135 10 5 EGBEMM Cc1cccc([C@H](C)C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)c1 ZINC000525463171 459457741 /nfs/dbraw/zinc/45/77/41/459457741.db2.gz ACLJHYYVFISWDO-LLVKDONJSA-N -1 1 340.426 3.047 10 5 EGBEMM CCC(F)(F)C(C)(C)C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000599445696 460254596 /nfs/dbraw/zinc/25/45/96/460254596.db2.gz NWQZQXYVWZATSE-UHFFFAOYSA-N -1 1 342.389 3.006 10 5 EGBEMM Cc1cc([N+](=O)[O-])c(F)c(C(=O)[N-]OCCCC(F)(F)F)c1F ZINC000871216002 1296278554 /nfs/dbraw/zinc/27/85/54/1296278554.db2.gz LHSUUISPFFJOAG-UHFFFAOYSA-N -1 1 342.220 3.185 10 5 EGBEMM CN(C)[C@@H](CNc1ccc(/C=C/C(=O)[O-])cc1[N+](=O)[O-])c1ccco1 ZINC000920959718 1322239307 /nfs/dbraw/zinc/23/93/07/1322239307.db2.gz HQHSJNCTIMKLKN-VFADXPBXSA-N -1 1 345.355 3.000 10 5 EGBEMM CC1(c2nsc([N-]C(=O)c3cccc([N+](=O)[O-])c3Cl)n2)CC1 ZINC000862610706 1329499086 /nfs/dbraw/zinc/49/90/86/1329499086.db2.gz VCCSRAAQBVOJAN-UHFFFAOYSA-N -1 1 338.776 3.404 10 5 EGBEMM CCc1ccc([C@H](NC(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)C(C)C)cc1 ZINC001141271366 1378288833 /nfs/dbraw/zinc/28/88/33/1378288833.db2.gz UEIBOVHNELUZQQ-MRXNPFEDSA-N -1 1 343.383 3.385 10 5 EGBEMM COc1c(C(=O)Nc2cc(F)c([O-])cc2Cl)cccc1[N+](=O)[O-] ZINC001179659935 1386543147 /nfs/dbraw/zinc/54/31/47/1386543147.db2.gz JGISWBPTBLMCPN-UHFFFAOYSA-N -1 1 340.694 3.354 10 5 EGBEMM O=C([N-]c1cc([N+](=O)[O-])c(F)cc1F)c1cc(Cl)ncc1F ZINC001354575343 1392153668 /nfs/dbraw/zinc/15/36/68/1392153668.db2.gz GBLCGHFXOGXNEH-UHFFFAOYSA-N -1 1 331.637 3.313 10 5 EGBEMM Cc1cc([N+](=O)[O-])ccc1NC(=O)c1c[n-]c2ccc(F)cc2c1=O ZINC000032606272 202228888 /nfs/dbraw/zinc/22/88/88/202228888.db2.gz CQCVJWDIGFAUBP-UHFFFAOYSA-N -1 1 341.298 3.136 10 5 EGBEMM O=C(Nc1ccc2nc(C(F)F)[nH]c2c1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000346832371 156157071 /nfs/dbraw/zinc/15/70/71/156157071.db2.gz SRPJZPVBNJFIFA-UHFFFAOYSA-N -1 1 348.265 3.367 10 5 EGBEMM COc1cc(C(=O)N2CCc3c2cccc3[N+](=O)[O-])cc(Cl)c1[O-] ZINC000442671120 309884253 /nfs/dbraw/zinc/88/42/53/309884253.db2.gz LAOSPJVTUVCZQP-UHFFFAOYSA-N -1 1 348.742 3.165 10 5 EGBEMM CCC[C@@H](C)c1cc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)[nH]n1 ZINC000159888518 455412837 /nfs/dbraw/zinc/41/28/37/455412837.db2.gz DJXPGVNWWAKNRP-MRVPVSSYSA-N -1 1 344.418 3.084 10 5 EGBEMM O=C([O-])CN(Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)CC1CC1 ZINC000593333659 459850748 /nfs/dbraw/zinc/85/07/48/459850748.db2.gz XWKYZKOCMROUDT-UHFFFAOYSA-N -1 1 330.340 3.151 10 5 EGBEMM O=C(NC1(c2ccccc2Cl)CCC1)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000593752963 459974316 /nfs/dbraw/zinc/97/43/16/459974316.db2.gz TXFARRPCSWYIFX-UHFFFAOYSA-N -1 1 347.758 3.158 10 5 EGBEMM CC[C@@H]([N-]S(=O)(=O)c1ncccc1[N+](=O)[O-])c1cc(C)ccc1C ZINC000599480959 460260337 /nfs/dbraw/zinc/26/03/37/460260337.db2.gz UGVSOTQLXPRIIS-CQSZACIVSA-N -1 1 349.412 3.036 10 5 EGBEMM O=C(Nc1cccc2c1CN(C1CC1)C2)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000375242491 304007531 /nfs/dbraw/zinc/00/75/31/304007531.db2.gz OMYDILRWQCQRFK-UHFFFAOYSA-N -1 1 339.351 3.031 10 5 EGBEMM Cc1ccc(S(=O)(=O)[N-]c2ccc3cc[nH]c3c2)cc1[N+](=O)[O-] ZINC000193475626 266036177 /nfs/dbraw/zinc/03/61/77/266036177.db2.gz RUEXVNGOFFZYJC-UHFFFAOYSA-N -1 1 331.353 3.185 10 5 EGBEMM CCC(CC)(CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)c1ccccc1 ZINC001306670159 1383899824 /nfs/dbraw/zinc/89/98/24/1383899824.db2.gz FJBBEGIOEPWCIW-UHFFFAOYSA-N -1 1 343.383 3.183 10 5 EGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2cccc3ccccc32)s1 ZINC000063764403 454446315 /nfs/dbraw/zinc/44/63/15/454446315.db2.gz RYAACNHCZKPEJZ-UHFFFAOYSA-N -1 1 348.405 3.288 10 5 EGBEMM CC1(c2nsc([N-]C(=O)c3cc([N+](=O)[O-])ccc3Cl)n2)CC1 ZINC000862608970 1329499015 /nfs/dbraw/zinc/49/90/15/1329499015.db2.gz ITAQCQKOQPIMBD-UHFFFAOYSA-N -1 1 338.776 3.404 10 5 EGBEMM Cc1c([N+](=O)[O-])ccc(F)c1[N-]C(=O)c1coc2c1C(=O)CCC2 ZINC001128304703 1373249880 /nfs/dbraw/zinc/24/98/80/1373249880.db2.gz HENXGNJKDJKOLL-UHFFFAOYSA-N -1 1 332.287 3.407 10 5 EGBEMM O=C(Nc1cccc([O-])c1F)c1cc(Cl)c(F)c([N+](=O)[O-])c1 ZINC001151092906 1379660627 /nfs/dbraw/zinc/66/06/27/1379660627.db2.gz OABIKVIBUCLCKU-UHFFFAOYSA-N -1 1 328.658 3.484 10 5 EGBEMM CC(C)[C@@H]1CCc2nc(NC(=O)c3ccc([N+](=O)[O-])[n-]3)sc2C1 ZINC001158602927 1381314636 /nfs/dbraw/zinc/31/46/36/1381314636.db2.gz CBXNPEYBFNXBPC-SECBINFHSA-N -1 1 334.401 3.393 10 5 EGBEMM Cc1cc(C(F)(F)F)nc(C(=O)[N-]c2cc([N+](=O)[O-])ccc2F)n1 ZINC001350385639 1391456617 /nfs/dbraw/zinc/45/66/17/1391456617.db2.gz CJOCJXMZDPZLMJ-UHFFFAOYSA-N -1 1 344.224 3.103 10 5 EGBEMM CCOc1cc([N-]C(=O)c2cc(CC)on2)c([N+](=O)[O-])cc1OCC ZINC001351604002 1391656227 /nfs/dbraw/zinc/65/62/27/1391656227.db2.gz KWTLLPNJILASOA-UHFFFAOYSA-N -1 1 349.343 3.195 10 5 EGBEMM C[C@H](NCc1cc([O-])ccc1[N+](=O)[O-])c1cccc(-n2cccn2)c1 ZINC000344739818 144217827 /nfs/dbraw/zinc/21/78/27/144217827.db2.gz JZQTXVBUBZBOME-ZDUSSCGKSA-N -1 1 338.367 3.337 10 5 EGBEMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-]CCC1CCCC1 ZINC000516786180 312341977 /nfs/dbraw/zinc/34/19/77/312341977.db2.gz JZQQADNDLBNSPM-UHFFFAOYSA-N -1 1 332.809 3.107 10 5 EGBEMM O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)c1c[nH]nc1-c1ccsc1 ZINC000189796176 455241283 /nfs/dbraw/zinc/24/12/83/455241283.db2.gz DGNUHPXDOPYAPV-UHFFFAOYSA-N -1 1 330.325 3.004 10 5 EGBEMM CN(c1ccccc1)[C@H]1CCN(Cc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC000595826328 459454832 /nfs/dbraw/zinc/45/48/32/459454832.db2.gz MZUHHUZSXBDNSN-INIZCTEOSA-N -1 1 327.384 3.011 10 5 EGBEMM O=C(NCc1ccccc1[N+](=O)[O-])c1ccc(C(F)(F)F)c([O-])c1 ZINC000619581737 460389504 /nfs/dbraw/zinc/38/95/04/460389504.db2.gz IRKAMBOARMUHAF-UHFFFAOYSA-N -1 1 340.257 3.249 10 5 EGBEMM O=C(Nc1cc(Cl)c([O-])c2ccccc12)c1cc([N+](=O)[O-])n[nH]1 ZINC001167444504 1383635804 /nfs/dbraw/zinc/63/58/04/1383635804.db2.gz HSFCUIFHDRJCEZ-UHFFFAOYSA-N -1 1 332.703 3.082 10 5 EGBEMM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(F)c(C3CC3)c2)c1 ZINC000442243941 458998601 /nfs/dbraw/zinc/99/86/01/458998601.db2.gz SAYJYMPXZNDWLF-UHFFFAOYSA-N -1 1 336.344 3.412 10 5 EGBEMM Cc1ccnc([N-]S(=O)(=O)Cc2ccccc2[N+](=O)[O-])c1C1CC1 ZINC000594728710 459142592 /nfs/dbraw/zinc/14/25/92/459142592.db2.gz XGRFARDVHOXVHD-UHFFFAOYSA-N -1 1 347.396 3.118 10 5 EGBEMM O=C([O-])c1ccc([N+](=O)[O-])c(CN2CCC([C@H]3CCCCO3)CC2)c1 ZINC000594734432 459144754 /nfs/dbraw/zinc/14/47/54/459144754.db2.gz ZOTCLFYZJKUDII-QGZVFWFLSA-N -1 1 348.399 3.074 10 5 EGBEMM O=C(N[C@H]1CCC[C@H](c2ccccc2)C1)c1cc([N+](=O)[O-])c[n-]c1=O ZINC001306836356 1383908332 /nfs/dbraw/zinc/90/83/32/1383908332.db2.gz YBBOPVFWAJAJIM-KBPBESRZSA-N -1 1 341.367 3.152 10 5 EGBEMM Cc1nnc([N-]C(=O)c2cc(C(F)(F)F)ccc2[N+](=O)[O-])s1 ZINC001350787412 1391531320 /nfs/dbraw/zinc/53/13/20/1391531320.db2.gz PIJMPUKRCZUCOY-UHFFFAOYSA-N -1 1 332.263 3.026 10 5 EGBEMM Cc1ccc(CSc2cc3c(cc2[N+](=O)[O-])C(=O)[N-]C3=O)cc1 ZINC000000093651 452506914 /nfs/dbraw/zinc/50/69/14/452506914.db2.gz ZMLQNXWWYZZVJB-UHFFFAOYSA-N -1 1 328.349 3.079 10 5 EGBEMM C[C@@H]1CCN(C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)[C@@H]1c1cccc(F)c1 ZINC000185785149 455621948 /nfs/dbraw/zinc/62/19/48/455621948.db2.gz IKHOVSAMDYQJCR-BMIGLBTASA-N -1 1 345.330 3.058 10 5 EGBEMM Cc1ccc([C@H]2CCCN2C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)cc1C ZINC000445172833 458023386 /nfs/dbraw/zinc/02/33/86/458023386.db2.gz LQAMJKSKBPGPMA-OAHLLOKOSA-N -1 1 341.367 3.290 10 5 EGBEMM CC(C)C[C@@H]([N-]S(=O)(=O)c1ncccc1[N+](=O)[O-])c1ccccc1 ZINC000594743556 459148524 /nfs/dbraw/zinc/14/85/24/459148524.db2.gz HASSHJCISQIAEU-CQSZACIVSA-N -1 1 349.412 3.056 10 5 EGBEMM C[C@H]1CCC[C@@H](CC[N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)C1 ZINC000609676235 460008185 /nfs/dbraw/zinc/00/81/85/460008185.db2.gz UAQDRVUZHDDQHE-QWRGUYRKSA-N -1 1 332.447 3.151 10 5 EGBEMM CC[C@@H](NC(=O)c1cc(C)cc(C=O)c1[O-])c1cccc([N+](=O)[O-])c1 ZINC001137587942 1377568791 /nfs/dbraw/zinc/56/87/91/1377568791.db2.gz 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3.316 10 5 EGBEMM C[C@@H](CCCC(F)(F)F)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000494377323 458667266 /nfs/dbraw/zinc/66/72/66/458667266.db2.gz YCKAKTUXFFAOQZ-ZETCQYMHSA-N -1 1 346.352 3.056 10 5 EGBEMM Cc1c(CNC(=O)Cc2ccc([O-])c(Cl)c2)cccc1[N+](=O)[O-] ZINC001138239029 1377693221 /nfs/dbraw/zinc/69/32/21/1377693221.db2.gz ODBFIVCPSLAZKK-UHFFFAOYSA-N -1 1 334.759 3.121 10 5 EGBEMM Cc1c(CNC(=O)c2ncc3ccccc3c2[O-])cccc1[N+](=O)[O-] ZINC001154301543 1380250965 /nfs/dbraw/zinc/25/09/65/1380250965.db2.gz PARUOESJIIUSPS-UHFFFAOYSA-N -1 1 337.335 3.087 10 5 EGBEMM Nc1c(C(=O)Nc2cccc([O-])c2F)cc2ccccc2c1[N+](=O)[O-] ZINC001295128446 1382546395 /nfs/dbraw/zinc/54/63/95/1382546395.db2.gz SMNGXRBSLPRNSG-UHFFFAOYSA-N -1 1 341.298 3.427 10 5 EGBEMM Cc1cc([N-]c2ncnc(Nc3ccc(Cl)cn3)c2[N+](=O)[O-])no1 ZINC000040582190 213353544 /nfs/dbraw/zinc/35/35/44/213353544.db2.gz CEFTXZIOHLIQHQ-UHFFFAOYSA-N -1 1 347.722 3.217 10 5 EGBEMM CCOc1ncnc([N-]c2cccc3ccc(C)nc32)c1[N+](=O)[O-] ZINC000040626824 213361332 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