smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNCc1ccco1 ZINC000408528782 257898151 /nfs/dbraw/zinc/89/81/51/257898151.db2.gz WISHMRIACQKGOQ-VVSAQIQQSA-N 0 2 345.742 2.403 40 30 EEEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccccc2C#N)C1=O ZINC000408526466 466679036 /nfs/dbraw/zinc/67/90/36/466679036.db2.gz BFIZIJUACJNPGB-CQSZACIVSA-N 0 2 346.346 2.468 40 30 EEEBLN N#CC(C#N)=NNc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000056672793 441732411 /nfs/dbraw/zinc/73/24/11/441732411.db2.gz RLXWNTHNSXQSLK-HNENSFHCSA-N 0 2 326.341 2.382 40 30 EEEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNCc3ccco3)C2=O)cc1 ZINC000408526800 466679605 /nfs/dbraw/zinc/67/96/05/466679605.db2.gz GLZIJFVZHAIFHW-FNHQQPGVSA-N 0 2 325.324 2.058 40 30 EEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccccc2)C1=O ZINC000408528264 257898086 /nfs/dbraw/zinc/89/80/86/257898086.db2.gz VDBPKAFPRZOIHD-ZDUSSCGKSA-N 0 2 337.335 2.297 40 30 EEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3)C2=O)c1 ZINC000408526515 466679562 /nfs/dbraw/zinc/67/95/62/466679562.db2.gz CSBZWDLKUNRTSV-OAHLLOKOSA-N 0 2 337.335 2.297 40 30 EEEBLN COCc1cc(C)nc(N=NCc2ccc(O)c([N+](=O)[O-])c2)c1C#N ZINC000035183083 522917859 /nfs/dbraw/zinc/91/78/59/522917859.db2.gz ORTLGENQKQWPEG-LSCVHKIXSA-N 0 2 341.327 2.468 40 30 EEEBLN Cc1nnc(NS(=O)(=O)c2ccc(NN=C(C#N)C#N)cc2)s1 ZINC000104123283 219348526 /nfs/dbraw/zinc/34/85/26/219348526.db2.gz GKXBMQJMGWJZHZ-MSUUIHNZSA-N 0 2 347.385 2.147 40 30 EEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3)C2=O)cc1 ZINC000408526551 466679414 /nfs/dbraw/zinc/67/94/14/466679414.db2.gz DLKNMLLARJBMJM-HNNXBMFYSA-N 0 2 337.335 2.297 40 30 EEEBLN Cc1nn(C)c(C)c1C[C@H](C)C(=O)[C@@H](C#N)c1nc(C)cc(C)n1 ZINC000076820692 462913128 /nfs/dbraw/zinc/91/31/28/462913128.db2.gz UBKKBVMAGCYFFR-MGPLVRAMSA-N 0 2 325.416 2.499 40 30 EEEBLN C=CCNC(=S)N/N=C(\C)c1c(O)c2ccccc2n(CC)c1=O ZINC000100357603 219097781 /nfs/dbraw/zinc/09/77/81/219097781.db2.gz ZEKYRJZJQHDKHS-YBFXNURJSA-N 0 2 344.440 2.101 40 30 EEEBLN Cc1noc2ncc(NS(=O)(=O)c3cccc(F)c3C#N)cc12 ZINC000096435737 463263953 /nfs/dbraw/zinc/26/39/53/463263953.db2.gz GSWKZWRAGVFICI-UHFFFAOYSA-N 0 2 332.316 2.343 40 30 EEEBLN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc([N+](=O)[O-])c1O ZINC000408748933 466683047 /nfs/dbraw/zinc/68/30/47/466683047.db2.gz CTWGIOBGEMCLLG-UUASQNMZSA-N 0 2 333.260 2.058 40 30 EEEBLN N#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000408814302 466683102 /nfs/dbraw/zinc/68/31/02/466683102.db2.gz FNRXZYJSDHSNGC-NTCAYCPXSA-N 0 2 347.330 2.255 40 30 EEEBLN CN1C(=O)/C(=N\O)c2cc(Br)cc(Br)c21 ZINC000101004911 463375814 /nfs/dbraw/zinc/37/58/14/463375814.db2.gz HDEWGAUUULHZJD-GHXNOFRVSA-N 0 2 333.967 2.366 40 30 EEEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(C#N)cc2)C1=O ZINC000408526787 466679554 /nfs/dbraw/zinc/67/95/54/466679554.db2.gz GBZSODGVBLYQSW-HNNXBMFYSA-N 0 2 346.346 2.468 40 30 EEEBLN CC(=O)OCC[C@@H]1S/C(=N\N=C\c2c[nH]c3ccccc23)NC1=O ZINC000009914652 211132904 /nfs/dbraw/zinc/13/29/04/211132904.db2.gz NDQSWYWXRVJYRY-RMNBPEERSA-N 0 2 344.396 2.043 40 30 EEEBLN CC/N=C1\S/C(=C\c2cc([N+](=O)[O-])c(O)cc2O)C(=O)N1CC ZINC000408845669 466683267 /nfs/dbraw/zinc/68/32/67/466683267.db2.gz HBSKUOHZDIMEQA-YREVGTFCSA-N 0 2 337.357 2.318 40 30 EEEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNCc1ccccc1 ZINC000408527030 466679977 /nfs/dbraw/zinc/67/99/77/466679977.db2.gz JEBVXGUABFDSGQ-AYPRBGQRSA-N 0 2 339.326 2.296 40 30 EEEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3C#N)C2=O)cc1 ZINC000408526893 466680173 /nfs/dbraw/zinc/68/01/73/466680173.db2.gz HQYRSJAENYLGRV-OAHLLOKOSA-N 0 2 346.346 2.468 40 30 EEEBLN N#Cc1ccnc(NS(=O)(=O)c2ccc(C(F)(F)F)nc2)c1 ZINC000195578578 323515561 /nfs/dbraw/zinc/51/55/61/323515561.db2.gz WMECGKOBDSHODI-UHFFFAOYSA-N 0 2 328.275 2.168 40 30 EEEBLN Cc1ccc(C#N)cc1S(=O)(=O)Nc1ncn(-c2ccccc2)n1 ZINC000096501015 463291622 /nfs/dbraw/zinc/29/16/22/463291622.db2.gz MHSRSWMSPLZHIL-UHFFFAOYSA-N 0 2 339.380 2.248 40 30 EEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3)C2=O)cc1 ZINC000408526552 466679137 /nfs/dbraw/zinc/67/91/37/466679137.db2.gz DLKNMLLARJBMJM-OAHLLOKOSA-N 0 2 337.335 2.297 40 30 EEEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNCc3ccco3)C2=O)cc1 ZINC000408526805 466680114 /nfs/dbraw/zinc/68/01/14/466680114.db2.gz GLZIJFVZHAIFHW-YFEUJDIGSA-N 0 2 325.324 2.058 40 30 EEEBLN Cn1cc(S(=O)(=O)NC(=O)c2ccc(-n3cccc3)c(F)c2)cn1 ZINC000078445770 217053882 /nfs/dbraw/zinc/05/38/82/217053882.db2.gz MFDCYXDFTPVDEW-UHFFFAOYSA-N 0 2 348.359 2.043 40 30 EEEBLN CC(=O)OCC[C@H]1S/C(=N\N=C\c2c[nH]c3ccccc23)NC1=O ZINC000009914648 211133683 /nfs/dbraw/zinc/13/36/83/211133683.db2.gz NDQSWYWXRVJYRY-UHPUNMKFSA-N 0 2 344.396 2.043 40 30 EEEBLN N#C[C@@H]1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@@H]1c1cccnc1 ZINC000014163310 462915050 /nfs/dbraw/zinc/91/50/50/462915050.db2.gz CZFZGYPEGBEBIU-UONOGXRCSA-N 0 2 331.335 2.197 40 30 EEEBLN N#CC1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@@H]1c1cccnc1 ZINC000014163310 462915057 /nfs/dbraw/zinc/91/50/57/462915057.db2.gz CZFZGYPEGBEBIU-UONOGXRCSA-N 0 2 331.335 2.197 40 30 EEEBLN O=C(C=Cc1c(=O)[nH]c2ncccc2c1O)c1ccc([N+](=O)[O-])cc1 ZINC000005589288 462664281 /nfs/dbraw/zinc/66/42/81/462664281.db2.gz AYVYIBTUNPRRMM-BQYQJAHWSA-N 0 2 337.291 2.433 40 30 EEEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNCc3ccco3)C2=O)cc1 ZINC000005646471 462666624 /nfs/dbraw/zinc/66/66/24/462666624.db2.gz GLZIJFVZHAIFHW-XKYMITNMSA-N 0 2 325.324 2.058 40 30 EEEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNCc2ccccc2)C1=O ZINC000408526575 466679204 /nfs/dbraw/zinc/67/92/04/466679204.db2.gz DWSWOEQRCROAIY-SLDJAQPHSA-N 0 2 335.363 2.465 40 30 EEEBLN CCOC(=O)C(=NNc1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F ZINC000013408102 201893866 /nfs/dbraw/zinc/89/38/66/201893866.db2.gz XMCQLSSJDPERIH-MFOYZWKCSA-N 0 2 333.222 2.057 40 30 EEEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNCc1ccccc1 ZINC000408527039 466680143 /nfs/dbraw/zinc/68/01/43/466680143.db2.gz JEBVXGUABFDSGQ-HSWQHBDASA-N 0 2 339.326 2.296 40 30 EEEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNCc3ccccc3)C2=O)cc1 ZINC000408528866 257898116 /nfs/dbraw/zinc/89/81/16/257898116.db2.gz XDXJVEXRXGFGOP-DORSJAEJSA-N 0 2 335.363 2.465 40 30 EEEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(C#N)cc3)C2=O)cc1 ZINC000408528144 466679884 /nfs/dbraw/zinc/67/98/84/466679884.db2.gz SJIDXUBBNXSIFA-INIZCTEOSA-N 0 2 346.346 2.468 40 30 EEEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNCc2ccco2)C1=O ZINC000408527976 466680531 /nfs/dbraw/zinc/68/05/31/466680531.db2.gz PSVSZMDFERCTOS-CCOVPTLTSA-N 0 2 325.324 2.058 40 30 EEEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNCc3ccco3)C2=O)c1 ZINC000005646541 462666253 /nfs/dbraw/zinc/66/62/53/462666253.db2.gz XBDBUCYVUWNNEV-XKYMITNMSA-N 0 2 325.324 2.058 40 30 EEEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNCc3ccccc3)C2=O)cc1 ZINC000408528862 466680049 /nfs/dbraw/zinc/68/00/49/466680049.db2.gz XDXJVEXRXGFGOP-DDLUMYACSA-N 0 2 335.363 2.465 40 30 EEEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(C#N)cc2)C1=O ZINC000408526789 466679007 /nfs/dbraw/zinc/67/90/07/466679007.db2.gz GBZSODGVBLYQSW-OAHLLOKOSA-N 0 2 346.346 2.468 40 30 EEEBLN CC/N=C1/SC(CC(=O)Nc2cccc(OC)c2)C(=O)N1CC ZINC000100918851 463375864 /nfs/dbraw/zinc/37/58/64/463375864.db2.gz IAJLMWPTQPYUOT-PHODEOQFSA-N 0 2 335.429 2.364 40 30 EEEBLN CC/N=C1/S[C@H](CC(=O)Nc2cccc(OC)c2)C(=O)N1CC ZINC000100918851 463375873 /nfs/dbraw/zinc/37/58/73/463375873.db2.gz IAJLMWPTQPYUOT-PHODEOQFSA-N 0 2 335.429 2.364 40 30 EEEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNCc2ccccc2)C1=O ZINC000408526574 257898462 /nfs/dbraw/zinc/89/84/62/257898462.db2.gz DWSWOEQRCROAIY-RVZJCZPVSA-N 0 2 335.363 2.465 40 30 EEEBLN COc1ccc(CN/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1OC ZINC000020195700 524017661 /nfs/dbraw/zinc/01/76/61/524017661.db2.gz UUTFDLHMIHJYDI-RQZCQDPDSA-N 0 2 331.328 2.441 40 30 EEEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNCc3ccccc3)C2=O)c1 ZINC000408526509 466679310 /nfs/dbraw/zinc/67/93/10/466679310.db2.gz CMOMWYWFPLAKST-DORSJAEJSA-N 0 2 335.363 2.465 40 30 EEEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNCc3ccco3)C2=O)c1 ZINC000408528855 466679989 /nfs/dbraw/zinc/67/99/89/466679989.db2.gz XBDBUCYVUWNNEV-KPYNCUPYSA-N 0 2 325.324 2.058 40 30 EEEBLN Cc1nn(C)c(C)c1C[C@@H](C)C(=O)[C@@H](C#N)c1nc(C)cc(C)n1 ZINC000076820698 462912945 /nfs/dbraw/zinc/91/29/45/462912945.db2.gz UBKKBVMAGCYFFR-QLJPJBMISA-N 0 2 325.416 2.499 40 30 EEEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNCc1ccccc1 ZINC000408527040 466680192 /nfs/dbraw/zinc/68/01/92/466680192.db2.gz JEBVXGUABFDSGQ-RBFBNPFJSA-N 0 2 339.326 2.296 40 30 EEEBLN Cc1nn(C)c(C)c1S(=O)(=O)NC(=O)c1cc(F)c(F)c(F)c1 ZINC000078410954 217050024 /nfs/dbraw/zinc/05/00/24/217050024.db2.gz KGAZTBJNMJZHBZ-UHFFFAOYSA-N 0 2 347.318 2.148 40 30 EEEBLN Cn1cc(NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)cn1 ZINC000096459588 463276799 /nfs/dbraw/zinc/27/67/99/463276799.db2.gz HVQZNVQHLZLRQH-UHFFFAOYSA-N 0 2 330.291 2.111 40 30 EEEBLN CC(=O)C(=Cc1c(O)[nH]c2ncccc2c1=O)C(=O)c1ccccc1 ZINC000033744042 463424218 /nfs/dbraw/zinc/42/42/18/463424218.db2.gz HRPYMBMCLCHICW-GXDHUFHOSA-N 0 2 334.331 2.484 40 30 EEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccccc2)C1=O ZINC000408528262 466680017 /nfs/dbraw/zinc/68/00/17/466680017.db2.gz VDBPKAFPRZOIHD-CYBMUJFWSA-N 0 2 337.335 2.297 40 30 EEEBLN C[C@@H](Oc1ccc(F)cc1Cl)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000079098854 217193341 /nfs/dbraw/zinc/19/33/41/217193341.db2.gz JGDVFXZHSWJSTK-SSDOTTSWSA-N 0 2 333.710 2.352 40 30 EEEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccnc1 ZINC000408526947 466680343 /nfs/dbraw/zinc/68/03/43/466680343.db2.gz IEZFXAGYXZBKRT-ZDUSSCGKSA-N 0 2 342.742 2.337 40 30 EEEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(C#N)cc3)C2=O)c1 ZINC000408528222 466680382 /nfs/dbraw/zinc/68/03/82/466680382.db2.gz UMMSNUVLXPJSNN-INIZCTEOSA-N 0 2 346.346 2.468 40 30 EEEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNCc3ccccc3)C2=O)cc1 ZINC000408528865 466680490 /nfs/dbraw/zinc/68/04/90/466680490.db2.gz XDXJVEXRXGFGOP-DEFALTHMSA-N 0 2 335.363 2.465 40 30 EEEBLN Cn1cc(S(=O)(=O)NC(=O)CCc2cc(Cl)cs2)cn1 ZINC000096413644 463246378 /nfs/dbraw/zinc/24/63/78/463246378.db2.gz PBEBFPIMNAVYDC-UHFFFAOYSA-N 0 2 333.822 2.413 40 30 EEEBLN COc1ccccc1[C@@H](C)CC(=O)NS(=O)(=O)c1cnn(C)c1 ZINC000078410958 463115196 /nfs/dbraw/zinc/11/51/96/463115196.db2.gz SAOKGLANYYUPCO-NSHDSACASA-N 0 2 337.401 2.268 40 30 EEEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNCc1ccccc1 ZINC000408527037 466680500 /nfs/dbraw/zinc/68/05/00/466680500.db2.gz JEBVXGUABFDSGQ-GHOUAXAESA-N 0 2 339.326 2.296 40 30 EEEBLN Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)Nc1ccccc1C#N ZINC000227167543 242126478 /nfs/dbraw/zinc/12/64/78/242126478.db2.gz BBLPHTOIBGGOTJ-UHFFFAOYSA-N 0 2 329.337 2.102 40 30 EEEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNCc3ccco3)C2=O)c1 ZINC000408528852 466680210 /nfs/dbraw/zinc/68/02/10/466680210.db2.gz XBDBUCYVUWNNEV-FNHQQPGVSA-N 0 2 325.324 2.058 40 30 EEEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNCc3ccco3)C2=O)c1 ZINC000408528857 466679866 /nfs/dbraw/zinc/67/98/66/466679866.db2.gz XBDBUCYVUWNNEV-YFEUJDIGSA-N 0 2 325.324 2.058 40 30 EEEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3C#N)C2=O)c1 ZINC000408528929 466680554 /nfs/dbraw/zinc/68/05/54/466680554.db2.gz XQEIKJSAKUQRCV-OAHLLOKOSA-N 0 2 346.346 2.468 40 30 EEEBLN CCOc1ccc(NS(=O)(=O)c2ccc(C#N)nc2)c([N+](=O)[O-])c1 ZINC000390834339 467413983 /nfs/dbraw/zinc/41/39/83/467413983.db2.gz WOTCAMWOQXLVLA-UHFFFAOYSA-N 0 2 348.340 2.061 40 30 EEEBLN N#Cc1ccccc1NS(=O)(=O)c1cccc(-c2nnco2)c1 ZINC000096493294 463287842 /nfs/dbraw/zinc/28/78/42/463287842.db2.gz ATZYWXJZCKDSMA-UHFFFAOYSA-N 0 2 326.337 2.409 40 30 EEEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccccc2C#N)C1=O ZINC000408526464 466678949 /nfs/dbraw/zinc/67/89/49/466678949.db2.gz BFIZIJUACJNPGB-AWEZNQCLSA-N 0 2 346.346 2.468 40 30 EEEBLN C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c1 ZINC000408936505 466684241 /nfs/dbraw/zinc/68/42/41/466684241.db2.gz KQBLUZWNIAHWMU-LGMDPLHJSA-N 0 2 346.342 2.365 40 30 EEEBLN N#Cc1ccc(S(=O)(=O)Nc2ccc3[nH]nnc3c2)cc1Cl ZINC000176529359 464794488 /nfs/dbraw/zinc/79/44/88/464794488.db2.gz LDZAXLLLNYQGFV-UHFFFAOYSA-N 0 2 333.760 2.284 40 30 EEEBLN Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000095449033 218392636 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