smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](CC(=O)NCc1ccncn1)Cc1ccncc1 ZINC000218524577 351958889 /nfs/dbraw/zinc/95/88/89/351958889.db2.gz VWRNVFWLNMROQW-UHFFFAOYSA-N 1 2 271.324 0.620 50 70 CCIALO C[N@@H+](CC(=O)NCc1ccncn1)Cc1ccncc1 ZINC000218524577 351958891 /nfs/dbraw/zinc/95/88/91/351958891.db2.gz VWRNVFWLNMROQW-UHFFFAOYSA-N 1 2 271.324 0.620 50 70 CCIALO C[C@H](Cn1cccn1)C(=O)NCCc1[nH+]ccn1C ZINC000218118095 389135761 /nfs/dbraw/zinc/13/57/61/389135761.db2.gz OUTRRDZEIHABQG-LLVKDONJSA-N 1 2 261.329 0.612 50 70 CCIALO CN1CC[N@H+](C)[C@@H](CNC(=O)CCc2cccc(O)c2)C1 ZINC000217626674 351949102 /nfs/dbraw/zinc/94/91/02/351949102.db2.gz ZDYKLSFIAWTSCH-AWEZNQCLSA-N 1 2 291.395 0.687 50 70 CCIALO CN1CC[N@@H+](C)[C@@H](CNC(=O)CCc2cccc(O)c2)C1 ZINC000217626674 351949103 /nfs/dbraw/zinc/94/91/03/351949103.db2.gz ZDYKLSFIAWTSCH-AWEZNQCLSA-N 1 2 291.395 0.687 50 70 CCIALO C[C@H](NC(=O)C[NH+]1CCC(C)CC1)c1n[nH]c(=O)[nH]1 ZINC000217161201 351945424 /nfs/dbraw/zinc/94/54/24/351945424.db2.gz FSSOKVWKWAWKEI-VIFPVBQESA-N 1 2 267.333 0.007 50 70 CCIALO COCCn1c[nH+]cc1CNC(=O)c1cccc(N)n1 ZINC000218634249 351960964 /nfs/dbraw/zinc/96/09/64/351960964.db2.gz CUBCRRMEAVJLOU-UHFFFAOYSA-N 1 2 275.312 0.437 50 70 CCIALO Cc1c[nH+]c(N2CCn3nc(CO)cc3C2)nc1N(C)C ZINC000217050382 351944942 /nfs/dbraw/zinc/94/49/42/351944942.db2.gz MXEMGRGOYNYTHG-UHFFFAOYSA-N 1 2 288.355 0.560 50 70 CCIALO Cc1[nH+]c[nH]c1CNC(=O)c1cc(CC(C)C)nc(=O)[nH]1 ZINC000218144941 351955553 /nfs/dbraw/zinc/95/55/53/351955553.db2.gz AANUSDKKXHOKAR-UHFFFAOYSA-N 1 2 289.339 0.930 50 70 CCIALO COCCn1c[nH+]cc1CN1CCn2nc(CO)cc2C1 ZINC000217774259 262344432 /nfs/dbraw/zinc/34/44/32/262344432.db2.gz BTLIBKLVNKGNHZ-UHFFFAOYSA-N 1 2 291.355 0.234 50 70 CCIALO O=C(CCCn1cc[nH+]c1)NCCSc1nc[nH]n1 ZINC000218106744 389135360 /nfs/dbraw/zinc/13/53/60/389135360.db2.gz JBPYBHFLFJZYNI-UHFFFAOYSA-N 1 2 280.357 0.690 50 70 CCIALO CN(Cc1cnccn1)C(=O)C[N@H+](C)Cc1ccncc1 ZINC000217050029 616042217 /nfs/dbraw/zinc/04/22/17/616042217.db2.gz NYMXYDOGBFFKLT-UHFFFAOYSA-N 1 2 285.351 0.962 50 70 CCIALO CN(Cc1cnccn1)C(=O)C[N@@H+](C)Cc1ccncc1 ZINC000217050029 616042218 /nfs/dbraw/zinc/04/22/18/616042218.db2.gz NYMXYDOGBFFKLT-UHFFFAOYSA-N 1 2 285.351 0.962 50 70 CCIALO Cc1nnc([C@H](C)NC(=O)C[N@H+](C)Cc2ccncc2)[nH]1 ZINC000217563290 351949154 /nfs/dbraw/zinc/94/91/54/351949154.db2.gz QSDCVFORKFNZMW-JTQLQIEISA-N 1 2 288.355 0.817 50 70 CCIALO Cc1nnc([C@H](C)NC(=O)C[N@@H+](C)Cc2ccncc2)[nH]1 ZINC000217563290 351949157 /nfs/dbraw/zinc/94/91/57/351949157.db2.gz QSDCVFORKFNZMW-JTQLQIEISA-N 1 2 288.355 0.817 50 70 CCIALO C[N@H+](CC(=O)NC[C@@H]1COCCO1)Cc1ccncc1 ZINC000217211679 189709346 /nfs/dbraw/zinc/70/93/46/189709346.db2.gz JMJHLEBKUYGFNJ-CYBMUJFWSA-N 1 2 279.340 0.045 50 70 CCIALO C[N@@H+](CC(=O)NC[C@@H]1COCCO1)Cc1ccncc1 ZINC000217211679 189709347 /nfs/dbraw/zinc/70/93/47/189709347.db2.gz JMJHLEBKUYGFNJ-CYBMUJFWSA-N 1 2 279.340 0.045 50 70 CCIALO COC[C@@H]1[C@H](NC(=O)Cc2c[nH]c[nH+]2)[C@@H]2CCO[C@H]12 ZINC000218690869 351960777 /nfs/dbraw/zinc/96/07/77/351960777.db2.gz QDUHQPIZDBZTFX-YGNMPJRFSA-N 1 2 265.313 0.118 50 70 CCIALO COC[C@@H]1[C@H](NC(=O)Cc2c[nH+]c[nH]2)[C@@H]2CCO[C@H]12 ZINC000218690869 351960778 /nfs/dbraw/zinc/96/07/78/351960778.db2.gz QDUHQPIZDBZTFX-YGNMPJRFSA-N 1 2 265.313 0.118 50 70 CCIALO Cc1nc(NCc2n[nH]c(=O)[nH]2)cc(C2CC(O)C2)[nH+]1 ZINC000218024541 262345314 /nfs/dbraw/zinc/34/53/14/262345314.db2.gz CKCLFJRSWUPQCF-UHFFFAOYSA-N 1 2 276.300 0.047 50 70 CCIALO Cc1c[nH]c(CN(C)C(=O)CN2CCOCC2)[nH+]1 ZINC000217120522 351944576 /nfs/dbraw/zinc/94/45/76/351944576.db2.gz BDIUIJQOVKSVDA-UHFFFAOYSA-N 1 2 252.318 0.009 50 70 CCIALO OCc1cc2n(n1)CCC[N@@H+](Cc1ccc(CO)o1)C2 ZINC000217628146 351948962 /nfs/dbraw/zinc/94/89/62/351948962.db2.gz NZCYTNRWHJTCNN-UHFFFAOYSA-N 1 2 277.324 0.867 50 70 CCIALO OCc1cc2n(n1)CCC[N@H+](Cc1ccc(CO)o1)C2 ZINC000217628146 351948965 /nfs/dbraw/zinc/94/89/65/351948965.db2.gz NZCYTNRWHJTCNN-UHFFFAOYSA-N 1 2 277.324 0.867 50 70 CCIALO CSc1nc(C(=O)NC[C@H]2C[N@H+](C)CCO2)cs1 ZINC000218060598 351954022 /nfs/dbraw/zinc/95/40/22/351954022.db2.gz QWMAIAMXDKPJRK-QMMMGPOBSA-N 1 2 287.410 0.925 50 70 CCIALO CSc1nc(C(=O)NC[C@H]2C[N@@H+](C)CCO2)cs1 ZINC000218060598 351954025 /nfs/dbraw/zinc/95/40/25/351954025.db2.gz QWMAIAMXDKPJRK-QMMMGPOBSA-N 1 2 287.410 0.925 50 70 CCIALO Cc1nc(CN(C)C(=O)C[N@H+](C)Cc2ccncc2)no1 ZINC000218751084 351960750 /nfs/dbraw/zinc/96/07/50/351960750.db2.gz SLBVZRWTCAQBKV-UHFFFAOYSA-N 1 2 289.339 0.863 50 70 CCIALO Cc1nc(CN(C)C(=O)C[N@@H+](C)Cc2ccncc2)no1 ZINC000218751084 351960751 /nfs/dbraw/zinc/96/07/51/351960751.db2.gz SLBVZRWTCAQBKV-UHFFFAOYSA-N 1 2 289.339 0.863 50 70 CCIALO Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)NCc2[nH]cc[nH+]2)n1 ZINC000217870356 351951210 /nfs/dbraw/zinc/95/12/10/351951210.db2.gz GONNYKAHRALTJP-QMMMGPOBSA-N 1 2 293.352 0.598 50 70 CCIALO COC(=O)N[C@H](C)C(=O)NCc1ccc[nH+]c1N ZINC000218470907 351959015 /nfs/dbraw/zinc/95/90/15/351959015.db2.gz NVUVLARGYDMMSF-SSDOTTSWSA-N 1 2 252.274 0.025 50 70 CCIALO CC(C)Cc1cc(C(=O)NCc2[nH]cc[nH+]2)nc(N)n1 ZINC000217983212 189712947 /nfs/dbraw/zinc/71/29/47/189712947.db2.gz UMZKYZWRUPTJNV-UHFFFAOYSA-N 1 2 274.328 0.910 50 70 CCIALO Fc1cnc(N2CCC[C@@H]2C[NH+]2CCOCC2)nc1 ZINC000160404150 389387531 /nfs/dbraw/zinc/38/75/31/389387531.db2.gz NMKDPAOEKKKSBK-GFCCVEGCSA-N 1 2 266.320 0.917 50 70 CCIALO Cc1cc(N)n(CC(=O)NCc2c[nH+]cn2CC(C)C)n1 ZINC000218220374 351956050 /nfs/dbraw/zinc/95/60/50/351956050.db2.gz NEKJQIGWNIVGAS-UHFFFAOYSA-N 1 2 290.371 0.943 50 70 CCIALO CCCn1cc[nH+]c1CNC(=O)[C@@H](C)NC(=O)OC ZINC000218044014 351953096 /nfs/dbraw/zinc/95/30/96/351953096.db2.gz ABCXVKLWZQUBIT-SECBINFHSA-N 1 2 268.317 0.654 50 70 CCIALO C[C@@H](Cn1cccn1)C(=O)NCCc1[nH+]ccn1C ZINC000218118016 256891504 /nfs/dbraw/zinc/89/15/04/256891504.db2.gz OUTRRDZEIHABQG-NSHDSACASA-N 1 2 261.329 0.612 50 70 CCIALO O=C1CCCN1CC[N@H+]1CCCn2nc(CO)cc2C1 ZINC000216988993 351944063 /nfs/dbraw/zinc/94/40/63/351944063.db2.gz AEYOSFUWVTXHQN-UHFFFAOYSA-N 1 2 278.356 0.204 50 70 CCIALO O=C1CCCN1CC[N@@H+]1CCCn2nc(CO)cc2C1 ZINC000216988993 351944065 /nfs/dbraw/zinc/94/40/65/351944065.db2.gz AEYOSFUWVTXHQN-UHFFFAOYSA-N 1 2 278.356 0.204 50 70 CCIALO CCCn1cc[nH+]c1CNC(=O)[C@H](C)NC(=O)OC ZINC000218044097 351953469 /nfs/dbraw/zinc/95/34/69/351953469.db2.gz ABCXVKLWZQUBIT-VIFPVBQESA-N 1 2 268.317 0.654 50 70 CCIALO CSCC[C@H](O)C(=O)NCCCc1[nH]cc[nH+]1 ZINC000218553828 351960038 /nfs/dbraw/zinc/96/00/38/351960038.db2.gz FQOKVEXUVNNMDV-VIFPVBQESA-N 1 2 257.359 0.573 50 70 CCIALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)Cn1nc(C)cc1N ZINC000217621276 189710844 /nfs/dbraw/zinc/71/08/44/189710844.db2.gz XZPLGZLCJUVFCT-NSHDSACASA-N 1 2 276.344 0.565 50 70 CCIALO CSCC[C@@H](O)C(=O)NCCCc1[nH]cc[nH+]1 ZINC000218553752 351960226 /nfs/dbraw/zinc/96/02/26/351960226.db2.gz FQOKVEXUVNNMDV-SECBINFHSA-N 1 2 257.359 0.573 50 70 CCIALO C[C@H](O)c1cc2n(n1)CCC[N@H+](CCn1cc[nH]c1=O)C2 ZINC000217173533 351944699 /nfs/dbraw/zinc/94/46/99/351944699.db2.gz IZEZRLSRQOTKGW-NSHDSACASA-N 1 2 291.355 0.332 50 70 CCIALO C[C@H](O)c1cc2n(n1)CCC[N@@H+](CCn1cc[nH]c1=O)C2 ZINC000217173533 351944704 /nfs/dbraw/zinc/94/47/04/351944704.db2.gz IZEZRLSRQOTKGW-NSHDSACASA-N 1 2 291.355 0.332 50 70 CCIALO CC[C@H](Cn1cc[nH+]c1)NC(=O)Cn1nc(C)cc1N ZINC000217621359 351949123 /nfs/dbraw/zinc/94/91/23/351949123.db2.gz XZPLGZLCJUVFCT-LLVKDONJSA-N 1 2 276.344 0.565 50 70 CCIALO Cc1c[nH]c(CN(C)C(=O)CN2C(=O)NC(C)(C)C2=O)[nH+]1 ZINC000216967540 351943982 /nfs/dbraw/zinc/94/39/82/351943982.db2.gz DOXMPQDYILLDGP-UHFFFAOYSA-N 1 2 293.327 0.007 50 70 CCIALO C[C@@H](NC(=O)C[NH+]1CCC(C)CC1)c1n[nH]c(=O)[nH]1 ZINC000217161195 351945010 /nfs/dbraw/zinc/94/50/10/351945010.db2.gz FSSOKVWKWAWKEI-SECBINFHSA-N 1 2 267.333 0.007 50 70 CCIALO Fc1cnc(N2CCC[C@H]2C[NH+]2CCOCC2)nc1 ZINC000160404268 294772895 /nfs/dbraw/zinc/77/28/95/294772895.db2.gz NMKDPAOEKKKSBK-LBPRGKRZSA-N 1 2 266.320 0.917 50 70 CCIALO C[N@H+](CC(=O)N[C@@H]1C[C@@H]2OCC[C@H]12)Cc1ccncc1 ZINC000217804766 351951508 /nfs/dbraw/zinc/95/15/08/351951508.db2.gz WOGXMUUWXPYVLA-MCIONIFRSA-N 1 2 275.352 0.807 50 70 CCIALO C[N@@H+](CC(=O)N[C@@H]1C[C@@H]2OCC[C@H]12)Cc1ccncc1 ZINC000217804766 351951511 /nfs/dbraw/zinc/95/15/11/351951511.db2.gz WOGXMUUWXPYVLA-MCIONIFRSA-N 1 2 275.352 0.807 50 70 CCIALO O=C(CN1Cc2ccccc2C1=O)NCCc1c[nH+]c[nH]1 ZINC000218008090 351953369 /nfs/dbraw/zinc/95/33/69/351953369.db2.gz NRZULJQZNIAVKO-UHFFFAOYSA-N 1 2 284.319 0.724 50 70 biogenic CCIALO O=C(CN1Cc2ccccc2C1=O)NCCc1c[nH]c[nH+]1 ZINC000218008090 351953372 /nfs/dbraw/zinc/95/33/72/351953372.db2.gz NRZULJQZNIAVKO-UHFFFAOYSA-N 1 2 284.319 0.724 50 70 biogenic CCIALO CO[C@@H]1CCOC[C@H]1NC(=O)C[N@H+](C)Cc1ccncc1 ZINC000217069927 351945179 /nfs/dbraw/zinc/94/51/79/351945179.db2.gz DIZZLNRXARHYGO-ZIAGYGMSSA-N 1 2 293.367 0.434 50 70 CCIALO CO[C@@H]1CCOC[C@H]1NC(=O)C[N@@H+](C)Cc1ccncc1 ZINC000217069927 351945183 /nfs/dbraw/zinc/94/51/83/351945183.db2.gz DIZZLNRXARHYGO-ZIAGYGMSSA-N 1 2 293.367 0.434 50 70 CCIALO Cc1cc(CNC(=O)c2cn(C)c(=O)[nH]c2=O)cc(C)[nH+]1 ZINC000218435312 351958312 /nfs/dbraw/zinc/95/83/12/351958312.db2.gz GWFRFTPOCCGJDL-UHFFFAOYSA-N 1 2 288.307 0.015 50 70 CCIALO O=C(c1ccncc1O)N1CC[NH+](CCCCO)CC1 ZINC000218765635 351961726 /nfs/dbraw/zinc/96/17/26/351961726.db2.gz ZMYRADPSMCHRJB-UHFFFAOYSA-N 1 2 279.340 0.318 50 70 CCIALO CCn1ccnc1C[N@@H+]1CCC[C@@H]1C(=O)N(C)C ZINC000160729845 350705935 /nfs/dbraw/zinc/70/59/35/350705935.db2.gz JPZFTQSVGXYPIZ-LLVKDONJSA-N 1 2 250.346 0.956 50 70 CCIALO CCn1ccnc1C[N@H+]1CCC[C@@H]1C(=O)N(C)C ZINC000160729845 350705938 /nfs/dbraw/zinc/70/59/38/350705938.db2.gz JPZFTQSVGXYPIZ-LLVKDONJSA-N 1 2 250.346 0.956 50 70 CCIALO CCn1cc[nH+]c1CN1CCC[C@@H]1C(=O)N(C)C ZINC000160729845 350705939 /nfs/dbraw/zinc/70/59/39/350705939.db2.gz JPZFTQSVGXYPIZ-LLVKDONJSA-N 1 2 250.346 0.956 50 70 CCIALO COc1ccnc(CNC(=O)C[N@H+]2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000218079560 351954363 /nfs/dbraw/zinc/95/43/63/351954363.db2.gz YWZMHJULUOQRIS-TXEJJXNPSA-N 1 2 293.367 0.816 50 70 CCIALO COc1ccnc(CNC(=O)C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000218079560 351954366 /nfs/dbraw/zinc/95/43/66/351954366.db2.gz YWZMHJULUOQRIS-TXEJJXNPSA-N 1 2 293.367 0.816 50 70 CCIALO CCCN1C(=O)N[C@H](CC(=O)N(C)Cc2[nH]cc[nH+]2)C1=O ZINC000217034760 351944128 /nfs/dbraw/zinc/94/41/28/351944128.db2.gz OUTADHNCXSZVQL-SECBINFHSA-N 1 2 293.327 0.089 50 70 CCIALO CC(=O)c1cc(CN2CC[N@H+](C)[C@@H](CO)C2)n(C)c1 ZINC000216918628 527206918 /nfs/dbraw/zinc/20/69/18/527206918.db2.gz TZOCNCKIAODLJW-CQSZACIVSA-N 1 2 265.357 0.336 50 70 CCIALO CC(=O)c1cc(CN2CC[N@@H+](C)[C@@H](CO)C2)n(C)c1 ZINC000216918628 527206927 /nfs/dbraw/zinc/20/69/27/527206927.db2.gz TZOCNCKIAODLJW-CQSZACIVSA-N 1 2 265.357 0.336 50 70 CCIALO Cc1cc(CNC(=O)CN(C)C(N)=O)cc(C)[nH+]1 ZINC000218368079 351957029 /nfs/dbraw/zinc/95/70/29/351957029.db2.gz OMIMNERMXFNUFJ-UHFFFAOYSA-N 1 2 250.302 0.325 50 70 CCIALO O=C(C(=O)N1CC[NH+](CCCCO)CC1)c1ccccc1 ZINC000217410607 351947754 /nfs/dbraw/zinc/94/77/54/351947754.db2.gz MVQNTXODLGPPJX-UHFFFAOYSA-N 1 2 290.363 0.786 50 70 CCIALO Cn1cnc2cc(C(=O)NCCn3cc[nH+]c3)cnc21 ZINC000160112643 350695257 /nfs/dbraw/zinc/69/52/57/350695257.db2.gz ITHFHPLXOJGFAQ-UHFFFAOYSA-N 1 2 270.296 0.595 50 70 CCIALO CCO[C@H]1CN(C(=O)CC2=CSC3=[NH+]CCN23)C[C@@H]1O ZINC000218754964 351961640 /nfs/dbraw/zinc/96/16/40/351961640.db2.gz WHUBVPJZIDEWMM-QWRGUYRKSA-N 1 2 297.380 0.245 50 70 CCIALO COc1cc(N2CCCn3nc(CO)cc3C2)nc(N)[nH+]1 ZINC000216926170 389134026 /nfs/dbraw/zinc/13/40/26/389134026.db2.gz DJSNILUKPVVPIT-UHFFFAOYSA-N 1 2 290.327 0.167 50 70 CCIALO COc1cc(N2CCCn3nc(CO)cc3C2)[nH+]c(N)n1 ZINC000216926170 389134031 /nfs/dbraw/zinc/13/40/31/389134031.db2.gz DJSNILUKPVVPIT-UHFFFAOYSA-N 1 2 290.327 0.167 50 70 CCIALO COCCn1c[nH+]cc1CNC(=O)Cc1ccncc1 ZINC000218782028 351962379 /nfs/dbraw/zinc/96/23/79/351962379.db2.gz 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