smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(N)sc1C(=O)N1CCN(Cc2[nH+]ccn2C)CC1 ZINC000217920772 395840405 /nfs/dbraw/zinc/84/04/05/395840405.db2.gz QWLGJRVOOIRTER-UHFFFAOYSA-N 1 2 320.422 0.725 50 70 DCIALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2ncnc3[nH]cnc32)CC1 ZINC000161338546 521668199 /nfs/dbraw/zinc/66/81/99/521668199.db2.gz XIKOWSPZIOVZGT-JTQLQIEISA-N 1 2 320.422 0.998 50 70 DCIALO O=C(NCCc1c[nH+]c[nH]1)[C@H](Cc1ccccc1)n1cnnn1 ZINC000218147771 395841556 /nfs/dbraw/zinc/84/15/56/395841556.db2.gz ZBDXPHJWDKJQRE-AWEZNQCLSA-N 1 2 311.349 0.539 50 70 DCIALO O=C(NCCc1c[nH]c[nH+]1)[C@H](Cc1ccccc1)n1cnnn1 ZINC000218147771 395841559 /nfs/dbraw/zinc/84/15/59/395841559.db2.gz ZBDXPHJWDKJQRE-AWEZNQCLSA-N 1 2 311.349 0.539 50 70 DCIALO CC(=O)NCCOc1ccc(C(=O)NCc2[nH+]ccn2C)cc1 ZINC000217480011 201517351 /nfs/dbraw/zinc/51/73/51/201517351.db2.gz NPAYBOWCWFKJNH-UHFFFAOYSA-N 1 2 316.361 0.865 50 70 DCIALO CN(CCc1cnn(C)c1)C(=O)C[N@H+](C)Cc1cccnc1 ZINC000216987976 395837280 /nfs/dbraw/zinc/83/72/80/395837280.db2.gz ZVMQZMJCAIHMFF-UHFFFAOYSA-N 1 2 301.394 0.948 50 70 DCIALO CN(CCc1cnn(C)c1)C(=O)C[N@@H+](C)Cc1cccnc1 ZINC000216987976 395837282 /nfs/dbraw/zinc/83/72/82/395837282.db2.gz ZVMQZMJCAIHMFF-UHFFFAOYSA-N 1 2 301.394 0.948 50 70 DCIALO C[C@H](O)c1cc2n(n1)CCN(C(=O)C1(Cn3cc[nH+]c3)CC1)C2 ZINC000217335187 395838472 /nfs/dbraw/zinc/83/84/72/395838472.db2.gz FNGZGZHGVJOTSW-LBPRGKRZSA-N 1 2 315.377 0.956 50 70 DCIALO Cn1ncc2c1nc(N1CCCn3nc(CO)cc3C1)[nH+]c2N ZINC000216997234 395837148 /nfs/dbraw/zinc/83/71/48/395837148.db2.gz URKICABMQIYCLR-UHFFFAOYSA-N 1 2 314.353 0.045 50 70 DCIALO O=C(C[N@@H+]1CCOc2ccccc2C1)N[C@@H]1COCC[C@H]1O ZINC000218605082 257273938 /nfs/dbraw/zinc/27/39/38/257273938.db2.gz FUFWFJGGRXJPAF-ZIAGYGMSSA-N 1 2 306.362 0.147 50 70 DCIALO O=C(C[N@H+]1CCOc2ccccc2C1)N[C@@H]1COCC[C@H]1O ZINC000218605082 257273940 /nfs/dbraw/zinc/27/39/40/257273940.db2.gz FUFWFJGGRXJPAF-ZIAGYGMSSA-N 1 2 306.362 0.147 50 70 DCIALO Cc1cc(CC(=O)N2CCN(Cc3[nH+]ccn3C)CC2)on1 ZINC000216972321 395837272 /nfs/dbraw/zinc/83/72/72/395837272.db2.gz AUFCVRWPNYVVRZ-UHFFFAOYSA-N 1 2 303.366 0.603 50 70 DCIALO C[N@H+](CC(=O)NCc1cnc2cnccn12)Cc1cccnc1 ZINC000217630841 395839242 /nfs/dbraw/zinc/83/92/42/395839242.db2.gz WLFWNMZUTOPNNI-UHFFFAOYSA-N 1 2 310.361 0.873 50 70 DCIALO C[N@@H+](CC(=O)NCc1cnc2cnccn12)Cc1cccnc1 ZINC000217630841 395839248 /nfs/dbraw/zinc/83/92/48/395839248.db2.gz WLFWNMZUTOPNNI-UHFFFAOYSA-N 1 2 310.361 0.873 50 70 DCIALO Cc1nc(C[N@@H+]2CCCn3nc([C@H](O)CO)cc3C2)cc(=O)[nH]1 ZINC000217936817 395840413 /nfs/dbraw/zinc/84/04/13/395840413.db2.gz LARRPBXEIYPXME-CQSZACIVSA-N 1 2 319.365 0.119 50 70 DCIALO Cc1nc(C[N@H+]2CCCn3nc([C@H](O)CO)cc3C2)cc(=O)[nH]1 ZINC000217936817 395840415 /nfs/dbraw/zinc/84/04/15/395840415.db2.gz LARRPBXEIYPXME-CQSZACIVSA-N 1 2 319.365 0.119 50 70 DCIALO O=C(Cn1cnc2ccsc2c1=O)NCCc1c[nH+]c[nH]1 ZINC000218372400 395841942 /nfs/dbraw/zinc/84/19/42/395841942.db2.gz JDWWIILHACBLKR-UHFFFAOYSA-N 1 2 303.347 0.540 50 70 DCIALO O=C(Cn1cnc2ccsc2c1=O)NCCc1c[nH]c[nH+]1 ZINC000218372400 395841945 /nfs/dbraw/zinc/84/19/45/395841945.db2.gz JDWWIILHACBLKR-UHFFFAOYSA-N 1 2 303.347 0.540 50 70 DCIALO CN(C)C(=O)C[N@@H+]1CCCN(C(=O)c2ccncc2O)CC1 ZINC000217153083 563713263 /nfs/dbraw/zinc/71/32/63/563713263.db2.gz LGCDDDPXELBYTK-UHFFFAOYSA-N 1 2 306.366 0.023 50 70 DCIALO CN(C)C(=O)C[N@H+]1CCCN(C(=O)c2ccncc2O)CC1 ZINC000217153083 563713266 /nfs/dbraw/zinc/71/32/66/563713266.db2.gz LGCDDDPXELBYTK-UHFFFAOYSA-N 1 2 306.366 0.023 50 70 DCIALO CC(C)Cc1cc(C[N@@H+]2CCn3nc([C@H](O)CO)cc3C2)[nH]n1 ZINC000218145189 395841415 /nfs/dbraw/zinc/84/14/15/395841415.db2.gz OABXYZCYTKBFDC-MRXNPFEDSA-N 1 2 319.409 0.846 50 70 DCIALO CC(C)Cc1cc(C[N@H+]2CCn3nc([C@H](O)CO)cc3C2)[nH]n1 ZINC000218145189 395841418 /nfs/dbraw/zinc/84/14/18/395841418.db2.gz OABXYZCYTKBFDC-MRXNPFEDSA-N 1 2 319.409 0.846 50 70 DCIALO C[C@@H](O)c1cc2n(n1)CCN(C(=O)C1(Cn3cc[nH+]c3)CC1)C2 ZINC000217335130 395838731 /nfs/dbraw/zinc/83/87/31/395838731.db2.gz FNGZGZHGVJOTSW-GFCCVEGCSA-N 1 2 315.377 0.956 50 70 DCIALO C[C@H](O)c1cc2n(n1)CCC[N@H+](Cc1nc3ncccn3n1)C2 ZINC000217982793 395840704 /nfs/dbraw/zinc/84/07/04/395840704.db2.gz JSFRNBALDMLTHH-NSHDSACASA-N 1 2 313.365 0.780 50 70 DCIALO C[C@H](O)c1cc2n(n1)CCC[N@@H+](Cc1nc3ncccn3n1)C2 ZINC000217982793 395840707 /nfs/dbraw/zinc/84/07/07/395840707.db2.gz JSFRNBALDMLTHH-NSHDSACASA-N 1 2 313.365 0.780 50 70 DCIALO Cn1cc[nH+]c1CN1CCN(C(=O)c2ccncc2F)CC1 ZINC000217131570 563712994 /nfs/dbraw/zinc/71/29/94/563712994.db2.gz VXOYYXFBJBWMJG-UHFFFAOYSA-N 1 2 303.341 0.912 50 70 DCIALO OC[C@H](O)c1cc2n(n1)CC[N@H+](CCOCc1ccccc1)C2 ZINC000217900774 395840858 /nfs/dbraw/zinc/84/08/58/395840858.db2.gz POPUXJXGEWBIRT-KRWDZBQOSA-N 1 2 317.389 0.941 50 70 DCIALO OC[C@H](O)c1cc2n(n1)CC[N@@H+](CCOCc1ccccc1)C2 ZINC000217900774 395840861 /nfs/dbraw/zinc/84/08/61/395840861.db2.gz POPUXJXGEWBIRT-KRWDZBQOSA-N 1 2 317.389 0.941 50 70 DCIALO Cn1cc[nH+]c1[C@H](NC(=O)CCn1cnnn1)c1ccccc1 ZINC000217882487 395840969 /nfs/dbraw/zinc/84/09/69/395840969.db2.gz JRJMDAMDTUPIES-CQSZACIVSA-N 1 2 311.349 0.703 50 70 DCIALO Cc1cc(N)n(CC(=O)N2CCC[C@@H](Cn3cc[nH+]c3)C2)n1 ZINC000216955612 201505303 /nfs/dbraw/zinc/50/53/03/201505303.db2.gz WIVLQXLVDMJCLP-ZDUSSCGKSA-N 1 2 302.382 0.909 50 70 DCIALO O=C(N1CCCn2nc(CO)cc2C1)C1(Cn2cc[nH+]c2)CC1 ZINC000217584506 395839057 /nfs/dbraw/zinc/83/90/57/395839057.db2.gz VDUWJKWNWIHOTQ-UHFFFAOYSA-N 1 2 315.377 0.785 50 70 DCIALO OC[C@@H](O)c1cc2n(n1)CC[N@H+](CCOCc1ccccc1)C2 ZINC000217900678 395840373 /nfs/dbraw/zinc/84/03/73/395840373.db2.gz POPUXJXGEWBIRT-QGZVFWFLSA-N 1 2 317.389 0.941 50 70 DCIALO OC[C@@H](O)c1cc2n(n1)CC[N@@H+](CCOCc1ccccc1)C2 ZINC000217900678 395840376 /nfs/dbraw/zinc/84/03/76/395840376.db2.gz POPUXJXGEWBIRT-QGZVFWFLSA-N 1 2 317.389 0.941 50 70 DCIALO C[C@@H](O)c1cc2n(n1)CCC[N@H+](Cc1nc3ncccn3n1)C2 ZINC000217982712 395840811 /nfs/dbraw/zinc/84/08/11/395840811.db2.gz JSFRNBALDMLTHH-LLVKDONJSA-N 1 2 313.365 0.780 50 70 DCIALO C[C@@H](O)c1cc2n(n1)CCC[N@@H+](Cc1nc3ncccn3n1)C2 ZINC000217982712 395840814 /nfs/dbraw/zinc/84/08/14/395840814.db2.gz JSFRNBALDMLTHH-LLVKDONJSA-N 1 2 313.365 0.780 50 70 DCIALO Cc1nnnn1CCC(=O)NCc1ccc2c(c1)[nH+]c(C)n2C ZINC000218249989 395842279 /nfs/dbraw/zinc/84/22/79/395842279.db2.gz BGUCWBJLAMPSIT-UHFFFAOYSA-N 1 2 313.365 0.883 50 70 DCIALO COCCn1c(C)cc(C)c(C(=O)NCCn2cc[nH+]c2)c1=O ZINC000218541815 333393842 /nfs/dbraw/zinc/39/38/42/333393842.db2.gz KZNFVIRSRYVPRE-UHFFFAOYSA-N 1 2 318.377 0.738 50 70 DCIALO Cc1nc(N2CC[N@H+](Cc3cc(C4CC4)n[nH]3)C[C@@H](O)C2)no1 ZINC000217537148 395839477 /nfs/dbraw/zinc/83/94/77/395839477.db2.gz PTZDLYNVJODBCH-CYBMUJFWSA-N 1 2 318.381 0.662 50 70 DCIALO Cc1nc(N2CC[N@@H+](Cc3cc(C4CC4)n[nH]3)C[C@@H](O)C2)no1 ZINC000217537148 395839481 /nfs/dbraw/zinc/83/94/81/395839481.db2.gz PTZDLYNVJODBCH-CYBMUJFWSA-N 1 2 318.381 0.662 50 70 DCIALO OCc1ccc(C[N@H+]2CCCn3nc([C@H](O)CO)cc3C2)o1 ZINC000217855841 395840785 /nfs/dbraw/zinc/84/07/85/395840785.db2.gz CXKWTUIGLYFMTB-OAHLLOKOSA-N 1 2 307.350 0.400 50 70 DCIALO OCc1ccc(C[N@@H+]2CCCn3nc([C@H](O)CO)cc3C2)o1 ZINC000217855841 395840789 /nfs/dbraw/zinc/84/07/89/395840789.db2.gz CXKWTUIGLYFMTB-OAHLLOKOSA-N 1 2 307.350 0.400 50 70 DCIALO COc1cc2nc(N[C@@H]3COCC[C@H]3O)[nH+]c(N)c2cc1OC ZINC000218519547 395843006 /nfs/dbraw/zinc/84/30/06/395843006.db2.gz DCWCLLCFEPHAHY-GHMZBOCLSA-N 1 2 320.349 0.791 50 70 DCIALO Cc1ncc(CO)c(C[N@@H+]2CCCn3nc(CO)cc3C2)c1O ZINC000217937484 395840436 /nfs/dbraw/zinc/84/04/36/395840436.db2.gz UIPAYWBQMRMTOV-UHFFFAOYSA-N 1 2 318.377 0.683 50 70 DCIALO Cc1ncc(CO)c(C[N@H+]2CCCn3nc(CO)cc3C2)c1O ZINC000217937484 395840439 /nfs/dbraw/zinc/84/04/39/395840439.db2.gz UIPAYWBQMRMTOV-UHFFFAOYSA-N 1 2 318.377 0.683 50 70 DCIALO Cc1nc(CNC(=O)N2CC[NH+](Cc3ccccn3)CC2)no1 ZINC000160378439 416007145 /nfs/dbraw/zinc/00/71/45/416007145.db2.gz UGCYLWBVLCQNKL-UHFFFAOYSA-N 1 2 316.365 0.800 50 70 DCIALO Cc1ccc(C(=O)CC[N@@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)cc1 ZINC000160276988 197397795 /nfs/dbraw/zinc/39/77/95/197397795.db2.gz CMAMBAFROACLTK-AWEZNQCLSA-N 1 2 315.373 0.210 50 70 DCIALO Cc1ccc(C(=O)CC[N@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)cc1 ZINC000160276988 197397796 /nfs/dbraw/zinc/39/77/96/197397796.db2.gz CMAMBAFROACLTK-AWEZNQCLSA-N 1 2 315.373 0.210 50 70 DCIALO O[C@@H]1CN(c2ncnc3[nH]cnc32)CC[N@H+](Cc2ccco2)C1 ZINC000216966824 275059157 /nfs/dbraw/zinc/05/91/57/275059157.db2.gz IPFZKMHFECTRMR-NSHDSACASA-N 1 2 314.349 0.629 50 70 DCIALO O[C@@H]1CN(c2ncnc3[nH]cnc32)CC[N@@H+](Cc2ccco2)C1 ZINC000216966824 275059159 /nfs/dbraw/zinc/05/91/59/275059159.db2.gz IPFZKMHFECTRMR-NSHDSACASA-N 1 2 314.349 0.629 50 70 DCIALO CC(=O)N[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1Nc1nc(C)[nH+]c2c1CCC2 ZINC000218451068 278182283 /nfs/dbraw/zinc/18/22/83/278182283.db2.gz DQIWVHBBDANGMD-FAAHXZRKSA-N 1 2 302.378 0.978 50 70 DCIALO Nc1nc(N2CCCn3nc(CO)cc3C2)cc(NC2CC2)[nH+]1 ZINC000217518451 395839541 /nfs/dbraw/zinc/83/95/41/395839541.db2.gz GVIVDCPPDFFPHE-UHFFFAOYSA-N 1 2 315.381 0.732 50 70 DCIALO Nc1nc(NC2CC2)cc(N2CCCn3nc(CO)cc3C2)[nH+]1 ZINC000217518451 395839544 /nfs/dbraw/zinc/83/95/44/395839544.db2.gz GVIVDCPPDFFPHE-UHFFFAOYSA-N 1 2 315.381 0.732 50 70 DCIALO CC(C)Cc1cc(C[N@@H+]2CCn3nc([C@@H](O)CO)cc3C2)[nH]n1 ZINC000218145116 395841610 /nfs/dbraw/zinc/84/16/10/395841610.db2.gz OABXYZCYTKBFDC-INIZCTEOSA-N 1 2 319.409 0.846 50 70 DCIALO CC(C)Cc1cc(C[N@H+]2CCn3nc([C@@H](O)CO)cc3C2)[nH]n1 ZINC000218145116 395841612 /nfs/dbraw/zinc/84/16/12/395841612.db2.gz OABXYZCYTKBFDC-INIZCTEOSA-N 1 2 319.409 0.846 50 70 DCIALO COC[C@H]1[C@@H](NC(=O)C[N@H+](C)Cc2ccncc2)[C@@H]2CCO[C@H]12 ZINC000218435101 395843221 /nfs/dbraw/zinc/84/32/21/395843221.db2.gz JKMAICYFVCZVJH-OTRWWLKZSA-N 1 2 319.405 0.680 50 70 DCIALO COC[C@H]1[C@@H](NC(=O)C[N@@H+](C)Cc2ccncc2)[C@@H]2CCO[C@H]12 ZINC000218435101 395843226 /nfs/dbraw/zinc/84/32/26/395843226.db2.gz JKMAICYFVCZVJH-OTRWWLKZSA-N 1 2 319.405 0.680 50 70 DCIALO CC1CC[NH+](Cc2ccc(C(=O)NCc3n[nH]c(=O)[nH]3)o2)CC1 ZINC000217391049 395838442 /nfs/dbraw/zinc/83/84/42/395838442.db2.gz FIUCLKQSRQAEAK-UHFFFAOYSA-N 1 2 319.365 0.853 50 70 DCIALO Cc1nc(N2CC(N3CCOCC3)C2)cc(C2CC(O)C2)[nH+]1 ZINC000218498580 395842667 /nfs/dbraw/zinc/84/26/67/395842667.db2.gz XXOALZZHLJLNDJ-UHFFFAOYSA-N 1 2 304.394 0.544 50 70 DCIALO Cc1cc(C(=O)N2CCN(Cc3[nH+]ccn3C)CC2)cc(=O)[nH]1 ZINC000217132095 563713306 /nfs/dbraw/zinc/71/33/06/563713306.db2.gz CQCKDUBNPAEHOS-UHFFFAOYSA-N 1 2 315.377 0.375 50 70 DCIALO Cn1cnnc1SCCNC(=O)C[N@H+](C)Cc1ccncc1 ZINC000217806319 395840511 /nfs/dbraw/zinc/84/05/11/395840511.db2.gz AWWPQVYEEZEENW-UHFFFAOYSA-N 1 2 320.422 0.550 50 70 DCIALO Cn1cnnc1SCCNC(=O)C[N@@H+](C)Cc1ccncc1 ZINC000217806319 395840515 /nfs/dbraw/zinc/84/05/15/395840515.db2.gz AWWPQVYEEZEENW-UHFFFAOYSA-N 1 2 320.422 0.550 50 70 DCIALO OCc1ccc(C[N@H+]2CCCn3nc([C@@H](O)CO)cc3C2)o1 ZINC000217855765 395840822 /nfs/dbraw/zinc/84/08/22/395840822.db2.gz CXKWTUIGLYFMTB-HNNXBMFYSA-N 1 2 307.350 0.400 50 70 DCIALO OCc1ccc(C[N@@H+]2CCCn3nc([C@@H](O)CO)cc3C2)o1 ZINC000217855765 395840825 /nfs/dbraw/zinc/84/08/25/395840825.db2.gz CXKWTUIGLYFMTB-HNNXBMFYSA-N 1 2 307.350 0.400 50 70 DCIALO Cc1cc(CNC(=O)Cn2cc(C)c(=O)[nH]c2=O)cc(C)[nH+]1 ZINC000218404284 395842828 /nfs/dbraw/zinc/84/28/28/395842828.db2.gz ICNJXVHRKGSVEG-UHFFFAOYSA-N 1 2 302.334 0.173 50 70 DCIALO COCCn1ccnc1C[N@@H+]1CCCn2nc(CO)cc2C1 ZINC000216971948 395837304 /nfs/dbraw/zinc/83/73/04/395837304.db2.gz MJBNFNVWUYNGDG-UHFFFAOYSA-N 1 2 305.382 0.624 50 70 DCIALO COCCn1ccnc1C[N@H+]1CCCn2nc(CO)cc2C1 ZINC000216971948 395837305 /nfs/dbraw/zinc/83/73/05/395837305.db2.gz MJBNFNVWUYNGDG-UHFFFAOYSA-N 1 2 305.382 0.624 50 70 DCIALO CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)C[N@H+](C)Cc1cccnc1)C2 ZINC000217354570 395838365 /nfs/dbraw/zinc/83/83/65/395838365.db2.gz IAYAWIHNQLOOSK-CABCVRRESA-N 1 2 316.405 0.593 50 70 DCIALO CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)C[N@@H+](C)Cc1cccnc1)C2 ZINC000217354570 395838367 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