smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1C#N ZINC000005239062 201361333 /nfs/dbraw/zinc/36/13/33/201361333.db2.gz AQGYGQISZQXYPF-UHFFFAOYSA-N 0 1 329.381 2.039 50 30 EEEAMN CCn1cc(CN2CCC[C@@H](c3nc(CCOC)no3)C2)cc1C#N ZINC000072130677 203166784 /nfs/dbraw/zinc/16/67/84/203166784.db2.gz KCADZRJRXQFQKP-OAHLLOKOSA-N 0 1 343.431 2.331 50 30 EEEAMN COC(=O)C1=C(O)C(=C(C)Nc2ccccc2O)C(=O)CC1(C)C ZINC000100281822 206220700 /nfs/dbraw/zinc/22/07/00/206220700.db2.gz SMRHUUSBENNFAB-LTBFUDJGSA-N 0 1 331.368 2.435 50 30 EEEAMN CSc1ncc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)cn1 ZINC000067947616 278180609 /nfs/dbraw/zinc/18/06/09/278180609.db2.gz CEROUNWHSIWQDX-GXFFZTMASA-N 0 1 338.440 2.406 50 30 EEEAMN NC1=C(c2nc3ccccc3s2)C(=O)CN1N=Cc1ccncc1 ZINC000009452641 462802010 /nfs/dbraw/zinc/80/20/10/462802010.db2.gz PKZVJNSJZCKWGK-AWQFTUOYSA-N 0 1 335.392 2.237 50 30 EEEAMN COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2C#N)c1 ZINC000009602206 462805146 /nfs/dbraw/zinc/80/51/46/462805146.db2.gz PUCUTFPZCKKLTP-UHFFFAOYSA-N 0 1 330.365 2.454 50 30 EEEAMN O=C(Oc1ccc(C=NNC2=NC(=O)CS2)cc1)c1ccccc1 ZINC000004672730 526439210 /nfs/dbraw/zinc/43/92/10/526439210.db2.gz GBYCUGAUHRQUOS-VCHYOVAHSA-N 0 1 339.376 2.459 50 30 EEEAMN C=CCN1C(=O)NC(=O)/C(=C\c2ccc(Br)s2)C1=O ZINC000003623889 210069004 /nfs/dbraw/zinc/06/90/04/210069004.db2.gz BRXJJKNQNDCCKX-SOFGYWHQSA-N 0 1 341.186 2.158 50 30 EEEAMN CC[NH+](CC)CCOC(=O)N=S(=O)([O-])c1ccccc1Cl ZINC000022016119 463043958 /nfs/dbraw/zinc/04/39/58/463043958.db2.gz LSCDCCPLBKINRS-UHFFFAOYSA-N 0 1 334.825 2.301 50 30 EEEAMN Oc1c(Br)cc(Br)cc1/C=N\n1cnnc1 ZINC000000028589 462539980 /nfs/dbraw/zinc/53/99/80/462539980.db2.gz FSAFQDYFUJMDCZ-BNNQUZSASA-N 0 1 345.982 2.391 50 30 EEEAMN CC(C)c1n[nH]c(NC(=O)Cn2cc(-c3ccccc3)ncc2=O)n1 ZINC000095477587 463092232 /nfs/dbraw/zinc/09/22/32/463092232.db2.gz ULNMTJFLQBJCCY-UHFFFAOYSA-N 0 1 338.371 2.440 50 30 EEEAMN CC(C)c1nc(NC(=O)Cn2cc(-c3ccccc3)ncc2=O)n[nH]1 ZINC000095477587 463092236 /nfs/dbraw/zinc/09/22/36/463092236.db2.gz ULNMTJFLQBJCCY-UHFFFAOYSA-N 0 1 338.371 2.440 50 30 EEEAMN COc1ccc(C(=N)NOC(=O)c2cc(OC)cc(OC)c2)cc1 ZINC000004318663 523370403 /nfs/dbraw/zinc/37/04/03/523370403.db2.gz LMHKJOGHCPXWAK-UHFFFAOYSA-N 0 1 330.340 2.190 50 30 biogenic EEEAMN C=CC[C@]1(CO)CCCN(C(=O)CCc2n[nH]c3c2CCCC3)C1 ZINC000091586420 218026206 /nfs/dbraw/zinc/02/62/06/218026206.db2.gz GKESNTPISUAWEM-IBGZPJMESA-N 0 1 331.460 2.398 50 30 EEEAMN C=CCN1CC2(CCC1=O)CCN(C(=O)[C@H](N)c1ccccc1)CC2 ZINC000091391150 275427295 /nfs/dbraw/zinc/42/72/95/275427295.db2.gz GVIVHKQFYCTHRX-GOSISDBHSA-N 0 1 341.455 2.104 50 30 EEEAMN Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)o1 ZINC000019883559 463022379 /nfs/dbraw/zinc/02/23/79/463022379.db2.gz UYFNGXJMWHPRLA-HNNXBMFYSA-N 0 1 344.367 2.321 50 30 EEEAMN C=C(C)COc1cccc(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N(C)C)c1 ZINC000220443793 464116791 /nfs/dbraw/zinc/11/67/91/464116791.db2.gz QDHIAFJSDJSPRF-XMTFNYHQSA-N 0 1 330.428 2.089 50 30 EEEAMN C=C(C)COc1ccccc1C(=O)NCCN1CCCC[C@@H]1CO ZINC000055120399 214276953 /nfs/dbraw/zinc/27/69/53/214276953.db2.gz AWAJHCWGQAWGLZ-MRXNPFEDSA-N 0 1 332.444 2.218 50 30 EEEAMN CC#CC(=O)N1CCC[C@@H](N2CCN(c3ccccc3C)CC2)C1 ZINC000064131709 273488598 /nfs/dbraw/zinc/48/85/98/273488598.db2.gz MFPYFNQWAMEZRH-GOSISDBHSA-N 0 1 325.456 2.131 50 30 EEEAMN CCc1nc(SCC(=O)Nc2ccccc2C)[nH]c(=O)c1C#N ZINC000005238946 462650882 /nfs/dbraw/zinc/65/08/82/462650882.db2.gz ICEJUEILTXVZRW-UHFFFAOYSA-N 0 1 328.397 2.243 50 30 EEEAMN COc1ccc2nc(CCNC(=O)N3CCC(C#N)CC3)[nH]c2c1 ZINC000426662383 537049779 /nfs/dbraw/zinc/04/97/79/537049779.db2.gz VUUVPRNZLXIGPV-UHFFFAOYSA-N 0 1 327.388 2.059 50 30 EEEAMN C=CCOC(=O)C1C(C)=NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000004113616 210123519 /nfs/dbraw/zinc/12/35/19/210123519.db2.gz JBESNXINOYGXMX-MRXNPFEDSA-N 0 1 346.383 2.451 50 30 EEEAMN CN(C(=O)CN1CCC(C(=O)Nc2ccccc2)CC1)C(C)(C)C#N ZINC000024856182 202122344 /nfs/dbraw/zinc/12/23/44/202122344.db2.gz RSOVCUNQRSDPLI-UHFFFAOYSA-N 0 1 342.443 2.098 50 30 EEEAMN CCOC(=O)C1CCN(CCC(=O)Nc2sccc2C#N)CC1 ZINC000021364995 212223382 /nfs/dbraw/zinc/22/33/82/212223382.db2.gz PXCCEABPMVJXQY-UHFFFAOYSA-N 0 1 335.429 2.223 50 30 EEEAMN COC(=O)C1=C(O)C(=CNc2cccc([N+](=O)[O-])c2)C(=O)CC1(C)C ZINC000101144940 206268513 /nfs/dbraw/zinc/26/85/13/206268513.db2.gz QTQAXYDCNKGTPR-UQTJOTSZSA-N 0 1 346.339 2.248 50 30 EEEAMN Cc1ccc(C(=O)C2C(=O)C(=O)OC23C(=O)c2ccccc2C3=O)cc1 ZINC000005818238 292047438 /nfs/dbraw/zinc/04/74/38/292047438.db2.gz PVOGKZQMOBMZIM-UHFFFAOYSA-N 0 1 348.310 2.365 50 30 EEEAMN O=C(Cn1cc(-c2ccccc2)ncc1=O)Nc1nc(C2CC2)n[nH]1 ZINC000095473843 463091702 /nfs/dbraw/zinc/09/17/02/463091702.db2.gz HTLMACYSRPJVQF-UHFFFAOYSA-N 0 1 336.355 2.194 50 30 EEEAMN O=C(Cn1cc(-c2ccccc2)ncc1=O)Nc1n[nH]c(C2CC2)n1 ZINC000095473843 463091709 /nfs/dbraw/zinc/09/17/09/463091709.db2.gz HTLMACYSRPJVQF-UHFFFAOYSA-N 0 1 336.355 2.194 50 30 EEEAMN C[C@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000106911698 463550326 /nfs/dbraw/zinc/55/03/26/463550326.db2.gz WPFIEKGYQKULRM-AAEUAGOBSA-N 0 1 339.848 2.069 50 30 EEEAMN COc1ccc(C(=N)NOC(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000018173002 523372077 /nfs/dbraw/zinc/37/20/77/523372077.db2.gz JIVMDXCGISMCIZ-UHFFFAOYSA-N 0 1 330.340 2.190 50 30 biogenic EEEAMN CN(C)[C@@H](CNC(=O)COc1ccccc1C#N)c1cccc(F)c1 ZINC000032732317 202230672 /nfs/dbraw/zinc/23/06/72/202230672.db2.gz JMLVOUOQROPLLL-KRWDZBQOSA-N 0 1 341.386 2.495 50 30 EEEAMN CN1C[C@H](NC(=O)c2ccc(-c3ccccc3C#N)cc2)C[C@H]1CO ZINC000426401723 241275613 /nfs/dbraw/zinc/27/56/13/241275613.db2.gz KHNIPBWJJRZZPE-MSOLQXFVSA-N 0 1 335.407 2.020 50 30 EEEAMN COC(=O)C1=C(O)C(=C(C)Nc2ccccc2O)C(=O)CC1(C)C ZINC000100281827 206221190 /nfs/dbraw/zinc/22/11/90/206221190.db2.gz SMRHUUSBENNFAB-BAAYTWLHSA-N 0 1 331.368 2.435 50 30 EEEAMN COC(=O)C1=C(O)C(=C(C)Nc2ccccc2O)C(=O)CC1(C)C ZINC000100281819 463373515 /nfs/dbraw/zinc/37/35/15/463373515.db2.gz SMRHUUSBENNFAB-IPJDOKCGSA-N 0 1 331.368 2.435 50 30 EEEAMN CN(c1cccnn1)C1CCN(CCOc2ccccc2C#N)CC1 ZINC000105807322 463470458 /nfs/dbraw/zinc/47/04/58/463470458.db2.gz WLUKEYCLOJUEEZ-UHFFFAOYSA-N 0 1 337.427 2.328 50 30 EEEAMN C=CCN1C(=O)NC(=O)C(=C(C)Nc2ccc3c(c2)CCC3)C1=O ZINC000009244882 211058714 /nfs/dbraw/zinc/05/87/14/211058714.db2.gz BPZRRSOOUACRNO-RVDMUPIBSA-N 0 1 325.368 2.126 50 30 EEEAMN N#Cc1cccc(S(=O)(=O)Nc2ccccc2N2CCCC2=O)c1 ZINC000007726667 462747608 /nfs/dbraw/zinc/74/76/08/462747608.db2.gz PXNBLINJQUETLL-UHFFFAOYSA-N 0 1 341.392 2.486 50 30 EEEAMN Cc1cc(C[C@H](C)NC(=O)c2cccc(C#CC(C)(C)O)c2)n[nH]1 ZINC000952980730 796128355 /nfs/dbraw/zinc/12/83/55/796128355.db2.gz YBNQZNLFWMRGEZ-ZDUSSCGKSA-N 0 1 325.412 2.202 50 30 EEEAMN C=CCOC[C@H](O)CN(CCCOC)Cc1ccc(F)cc1F ZINC000036031186 213056144 /nfs/dbraw/zinc/05/61/44/213056144.db2.gz VAOZNDFYGQTMIO-MRXNPFEDSA-N 0 1 329.387 2.367 50 30 EEEAMN C#CCOc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000013426464 211556133 /nfs/dbraw/zinc/55/61/33/211556133.db2.gz XBUWZOIKSOCJAU-VBKFSLOCSA-N 0 1 348.358 2.169 50 30 EEEAMN CCc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N ZINC000005238954 462651633 /nfs/dbraw/zinc/65/16/33/462651633.db2.gz MJYQECJQSNIKAE-UHFFFAOYSA-N 0 1 332.360 2.074 50 30 EEEAMN COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(C#N)cc1 ZINC000009378548 462802640 /nfs/dbraw/zinc/80/26/40/462802640.db2.gz RQMMQQWTDIQCQH-UHFFFAOYSA-N 0 1 345.380 2.326 50 30 EEEAMN C=CCN1CCN(C(=O)c2[nH]nnc2Nc2ccc(C)c(C)c2)CC1 ZINC000067284598 462988401 /nfs/dbraw/zinc/98/84/01/462988401.db2.gz ZDONKYPQDBOJNR-UHFFFAOYSA-N 0 1 340.431 2.109 50 30 EEEAMN CCCc1n[nH]c(NC(=O)N(C)Cc2noc(-c3ccccc3)n2)n1 ZINC000023337328 521462941 /nfs/dbraw/zinc/46/29/41/521462941.db2.gz CBLQNEODQGXHGY-UHFFFAOYSA-N 0 1 341.375 2.485 50 30 EEEAMN CCCc1nc(NC(=O)N(C)Cc2noc(-c3ccccc3)n2)n[nH]1 ZINC000023337328 521462948 /nfs/dbraw/zinc/46/29/48/521462948.db2.gz CBLQNEODQGXHGY-UHFFFAOYSA-N 0 1 341.375 2.485 50 30 EEEAMN Cc1cccc(OCC(=O)ONC(=N)Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000013482315 258056168 /nfs/dbraw/zinc/05/61/68/258056168.db2.gz UUIRMVHYJSMKCW-UHFFFAOYSA-N 0 1 343.339 2.340 50 30 EEEAMN Cc1cc(C)nc(NC(=N)N2CCN(c3ccccc3F)CC2)n1 ZINC000054253634 132190630 /nfs/dbraw/zinc/19/06/30/132190630.db2.gz URAJOMXGEKTMTN-UHFFFAOYSA-N 0 1 328.395 2.001 50 30 EEEAMN O=S1(=O)CC[C@@H](NC(=S)SCCOc2ccccc2)C1 ZINC000334158412 527418674 /nfs/dbraw/zinc/41/86/74/527418674.db2.gz MPSBVFWPSHWCKM-LLVKDONJSA-P 0 1 332.492 2.418 50 30 EEEAMN C=C(C)CN1CCN(c2cc(C)nc3nc(C(F)(F)F)nn32)CC1 ZINC000012421735 211375652 /nfs/dbraw/zinc/37/56/52/211375652.db2.gz HGOGLMUPJRAKPW-UHFFFAOYSA-N 0 1 340.353 2.150 50 30 EEEAMN N#Cc1ccccc1NC(=O)CSc1nc(-c2ccncc2)n[nH]1 ZINC000007001906 462716700 /nfs/dbraw/zinc/71/67/00/462716700.db2.gz BEBHSIAVHZOGLX-UHFFFAOYSA-N 0 1 336.380 2.469 50 30 EEEAMN COc1ccc(C(=N)NOC(=O)Cc2ccc(OC)c(OC)c2)cc1 ZINC000004191714 523366823 /nfs/dbraw/zinc/36/68/23/523366823.db2.gz DEAURHCATALVPR-UHFFFAOYSA-N 0 1 344.367 2.119 50 30 biogenic EEEAMN CO[C@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@H]1Cc1cc(C)no1 ZINC001529114962 1121324364 /nfs/dbraw/zinc/32/43/64/1121324364.db2.gz UZSZDKALAMQZMD-QAPCUYQASA-N 0 1 328.416 2.191 50 30 EEEAMN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c([N+](=O)[O-])cc1OC ZINC000004047964 210107485 /nfs/dbraw/zinc/10/74/85/210107485.db2.gz BSLDOBOICAXWDF-FRKPEAEDSA-N 0 1 347.287 2.361 50 30 EEEAMN CN(C)C(=O)c1cn[nH]c1[C@H]1CCCCN1Cc1ccc(C#N)cn1 ZINC000685940182 539988968 /nfs/dbraw/zinc/98/89/68/539988968.db2.gz MWDRQTKHZSTBQK-MRXNPFEDSA-N 0 1 338.415 2.105 50 30 EEEAMN O=S1(=O)CC[C@H](NC(=S)SCCOc2ccccc2)C1 ZINC000334158413 465039602 /nfs/dbraw/zinc/03/96/02/465039602.db2.gz MPSBVFWPSHWCKM-NSHDSACASA-P 0 1 332.492 2.418 50 30 EEEAMN CC(=O)n1[nH]c(=N)c(N=Nc2ccc(Cl)c(C(F)(F)F)c2)c1N ZINC000005830659 462669556 /nfs/dbraw/zinc/66/95/56/462669556.db2.gz JAVMYLFZAAIZKO-KOOQCRTASA-N 0 1 346.700 2.448 50 30 EEEAMN CC(C)c1n[nH]c(NC(=O)COc2cccc(-n3cnnc3)c2)n1 ZINC000095478398 463093004 /nfs/dbraw/zinc/09/30/04/463093004.db2.gz ZXVWZWHZCKCPAK-UHFFFAOYSA-N 0 1 327.348 2.176 50 30 EEEAMN CC(C)c1nc(NC(=O)COc2cccc(-n3cnnc3)c2)n[nH]1 ZINC000095478398 463093009 /nfs/dbraw/zinc/09/30/09/463093009.db2.gz ZXVWZWHZCKCPAK-UHFFFAOYSA-N 0 1 327.348 2.176 50 30 EEEAMN N#Cc1c(F)cccc1NCCCN1CCN(c2ncccn2)CC1 ZINC000029584876 463263280 /nfs/dbraw/zinc/26/32/80/463263280.db2.gz FBKXGJWUMLMSFO-UHFFFAOYSA-N 0 1 340.406 2.112 50 30 EEEAMN C=CCN1C(=O)NC(=O)C(=C(CC)Nc2ccc(OCC)cc2)C1=O ZINC000005902749 462672941 /nfs/dbraw/zinc/67/29/41/462672941.db2.gz CPTGKHWGYKOKSM-CCEZHUSRSA-N 0 1 343.383 2.426 50 30 EEEAMN COc1ccccc1CC(=O)ONC(=N)Cc1ccc([N+](=O)[O-])cc1 ZINC000008573020 462789460 /nfs/dbraw/zinc/78/94/60/462789460.db2.gz DLWGLTFJNFKMLO-UHFFFAOYSA-N 0 1 343.339 2.204 50 30 EEEAMN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1)c1ccc(F)cc1 ZINC000015919942 462966600 /nfs/dbraw/zinc/96/66/00/462966600.db2.gz PLUYFFJSGJBNAP-MRXNPFEDSA-N 0 1 341.338 2.396 50 30 EEEAMN C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)N(C)C(C)(C)C#N ZINC000028724832 463231460 /nfs/dbraw/zinc/23/14/60/463231460.db2.gz SGUCMNZUVNBYMI-AWEZNQCLSA-N 0 1 340.431 2.021 50 30 EEEAMN Cc1[nH+]ccn1C1(C(=O)[O-])CCN(c2nc(C)cc(C)c2C#N)CC1 ZINC000072434668 216229887 /nfs/dbraw/zinc/22/98/87/216229887.db2.gz NNZPXSYZYVZPBN-UHFFFAOYSA-N 0 1 339.399 2.155 50 30 EEEAMN CCc1nc(S[C@@H](C)C(=O)Nc2ccccc2)[nH]c(=O)c1C#N ZINC000005238992 210421148 /nfs/dbraw/zinc/42/11/48/210421148.db2.gz JTAWONMYLQIUPA-JTQLQIEISA-N 0 1 328.397 2.323 50 30 EEEAMN C=CCOc1cc(Br)c(CNCCO)cc1OCC ZINC000004840168 210295231 /nfs/dbraw/zinc/29/52/31/210295231.db2.gz CLJRQGFPEVASSP-UHFFFAOYSA-N 0 1 330.222 2.495 50 30 EEEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCO)[C@H]1c1ccccc1F ZINC000017124172 258056826 /nfs/dbraw/zinc/05/68/26/258056826.db2.gz VNZWNTIZDARYGH-INIZCTEOSA-N 0 1 341.338 2.396 50 30 EEEAMN CC(=O)N1CCN(c2[nH]c(=S)c(C#N)c3c2COC(C)(C)C3)CC1 ZINC000000496250 462567747 /nfs/dbraw/zinc/56/77/47/462567747.db2.gz 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