smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCOc1ccccc1C(=O)N[C@@H]1CCOC2(CCCC2)C1 ZINC000159862646 206266881 /nfs/dbraw/zinc/26/68/81/206266881.db2.gz IGYAFWZOHYMLSO-MRXNPFEDSA-N 0 3 346.471 2.849 10 70 EFIEHN Cc1nc(Cl)ccc1C(=O)N[C@@H](Cc1ccccc1)CN(C)C ZINC000159992761 206274943 /nfs/dbraw/zinc/27/49/43/206274943.db2.gz UVPKXDQCWKXYGE-HNNXBMFYSA-N 0 3 331.847 2.946 10 70 EFIEHN O=C(NC[C@H](O)CN1CCCCC1)c1cccc(Cl)c1Cl ZINC000160526641 206301836 /nfs/dbraw/zinc/30/18/36/206301836.db2.gz LYCBGOBIWKCEND-NSHDSACASA-N 0 3 331.243 2.570 10 70 EFIEHN Cc1ccccc1CN(C)C(=O)[C@H](C)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160631547 206306725 /nfs/dbraw/zinc/30/67/25/206306725.db2.gz UOEUTSPMMRYXKZ-FBBABVLZSA-N 0 3 344.499 2.969 10 70 EFIEHN COc1ccc(-c2n[nH]cc2C(=O)N[C@H]2CN(C(C)C)C[C@@H]2C)cc1 ZINC000161152693 206331525 /nfs/dbraw/zinc/33/15/25/206331525.db2.gz JKRJRAVEPKRSEI-GUYCJALGSA-N 0 3 342.443 2.544 10 70 EFIEHN CN(C)CCn1cc(NC(=O)N[C@@H]2CC(C)(C)c3ccccc32)cn1 ZINC000160238924 544803588 /nfs/dbraw/zinc/80/35/88/544803588.db2.gz WLNSMVYWKTVPGF-QGZVFWFLSA-N 0 3 341.459 2.989 10 70 EFIEHN C[C@]12CC3CC(C(=O)NC[C@H](O)CN4CCCCC4)(C1)C[C@@](C)(C3)C2 ZINC000160376332 273022073 /nfs/dbraw/zinc/02/20/73/273022073.db2.gz UYBDFBZUFLYBBE-MKYAEOHRSA-N 0 3 348.531 2.946 10 70 EFIEHN CCC[C@H](C(=O)NC[C@H](c1cccc(OC)c1)N1CCCC1)N(C)C ZINC000161254487 310707397 /nfs/dbraw/zinc/70/73/97/310707397.db2.gz YZDICFKPPAVONA-RTBURBONSA-N 0 3 347.503 2.679 10 70 EFIEHN CCc1c(C(=O)N[C@H]2CN(C(C)C)C[C@@H]2C)cnn1-c1ccccc1 ZINC000161124684 473209395 /nfs/dbraw/zinc/20/93/95/473209395.db2.gz GONWNXALPJZJEP-YJBOKZPZSA-N 0 3 340.471 2.893 10 70 EFIEHN CCC[C@@H](C(=O)NC[C@@H](c1ccccc1OC)N1CCCC1)N(C)C ZINC000161244792 473219785 /nfs/dbraw/zinc/21/97/85/473219785.db2.gz YRWJFMWTQUBECN-ROUUACIJSA-N 0 3 347.503 2.679 10 70 EFIEHN Cc1nnc(-c2cccc(C(=O)N[C@@H]3CN(C(C)C)C[C@@H]3C)c2)o1 ZINC000161341358 473228663 /nfs/dbraw/zinc/22/86/63/473228663.db2.gz DPZNUXRHHKVHCL-BLLLJJGKSA-N 0 3 328.416 2.504 10 70 EFIEHN CC(C)(C)C(=O)N1CCC(CN2CCCC[C@@H]2c2nnc[nH]2)CC1 ZINC000161357592 473229247 /nfs/dbraw/zinc/22/92/47/473229247.db2.gz TWVDCBZPAAOIEM-OAHLLOKOSA-N 0 3 333.480 2.616 10 70 EFIEHN CN(CCN1CCC(Cc2nccn2C)CC1)Cc1ccc(F)cc1 ZINC000159433655 473028401 /nfs/dbraw/zinc/02/84/01/473028401.db2.gz QZXQODHFRPQOKL-UHFFFAOYSA-N 0 3 344.478 2.946 10 70 EFIEHN COc1cc(CN2C[C@H](C(N)=O)CC[C@@H]2C)c(SC)cc1OC ZINC000159521058 473035365 /nfs/dbraw/zinc/03/53/65/473035365.db2.gz AQHXPIWNFWBAHO-NWDGAFQWSA-N 0 3 338.473 2.512 10 70 EFIEHN O=C1[C@H](N[C@@H]2CCCc3cc(F)ccc32)CCN1C1CCOCC1 ZINC000159551762 473039149 /nfs/dbraw/zinc/03/91/49/473039149.db2.gz GUAHCXJKWIWYFG-QZTJIDSGSA-N 0 3 332.419 2.573 10 70 EFIEHN COCCN(C)CCCNC(=O)N[C@H]1CC[C@@H](C)c2ccccc21 ZINC000159637285 473046925 /nfs/dbraw/zinc/04/69/25/473046925.db2.gz GTNSKPOFDRHTOP-QAPCUYQASA-N 0 3 333.476 2.893 10 70 EFIEHN CCCCOc1ccc(CN2C[C@H](C(N)=O)CC[C@@H]2C)cc1OC ZINC000159632940 473047304 /nfs/dbraw/zinc/04/73/04/473047304.db2.gz SNIFTPLNRJBCEP-GOEBONIOSA-N 0 3 334.460 2.960 10 70 EFIEHN Cc1ccc(CN2CCCC2)cc1NC(=O)c1nc(C)c(C)[nH]c1=O ZINC000159716118 473053786 /nfs/dbraw/zinc/05/37/86/473053786.db2.gz KMZLKENHVCBSKN-UHFFFAOYSA-N 0 3 340.427 2.543 10 70 EFIEHN CC(C)N(C(=O)[C@H](C)N[C@@H](C)c1ccc(-n2ccnn2)cc1)C(C)C ZINC000159924851 473072952 /nfs/dbraw/zinc/07/29/52/473072952.db2.gz CZZNZQZCRYKRMK-HOTGVXAUSA-N 0 3 343.475 2.952 10 70 EFIEHN CCC(CC)NC(=O)[C@@H](C)N[C@@H](C)c1ccc(-n2ccnn2)cc1 ZINC000159938265 473074494 /nfs/dbraw/zinc/07/44/94/473074494.db2.gz JDFVENKRLJSXOG-UONOGXRCSA-N 0 3 329.448 2.611 10 70 EFIEHN CCCCCNC(=O)[C@@H](C)N[C@H](C)c1ccc(-n2ccnn2)cc1 ZINC000159937953 473075000 /nfs/dbraw/zinc/07/50/00/473075000.db2.gz OFKFBRLGWCVLIM-HUUCEWRRSA-N 0 3 329.448 2.613 10 70 EFIEHN CC(C)c1ccc([C@@H]2C[C@@H]2C(=O)NC[C@H](O)CN2CCCCC2)cc1 ZINC000160156034 473092517 /nfs/dbraw/zinc/09/25/17/473092517.db2.gz OAYIWXNVALSNSZ-UFYCRDLUSA-N 0 3 344.499 2.877 10 70 EFIEHN C[C@@H]1CCCCN1CCNC(=O)c1cc(N2CCCC2=O)ccc1F ZINC000160576210 473144343 /nfs/dbraw/zinc/14/43/43/473144343.db2.gz KAPLWWNZYPSALM-CQSZACIVSA-N 0 3 347.434 2.557 10 70 EFIEHN O=C(NCC1CCN(CCO)CC1)c1cc(F)c(Cl)cc1Cl ZINC000160715338 473165766 /nfs/dbraw/zinc/16/57/66/473165766.db2.gz NVIXULFMHFOFEN-UHFFFAOYSA-N 0 3 349.233 2.567 10 70 EFIEHN CC(C)N(CCc1nccs1)C[C@@H](O)COc1ccc(F)cc1 ZINC000159817918 528916628 /nfs/dbraw/zinc/91/66/28/528916628.db2.gz VTHWJZGAQHMWTC-OAHLLOKOSA-N 0 3 338.448 2.975 10 70 EFIEHN CCN1CCCN(C(=O)NCCc2ccc(OC)cc2Cl)CC1 ZINC000159989150 529025795 /nfs/dbraw/zinc/02/57/95/529025795.db2.gz QGVXPZAYNHEOOV-UHFFFAOYSA-N 0 3 339.867 2.628 10 70 EFIEHN CCN1CCCN(C(=O)NCc2ccc(F)cc2CSC)CC1 ZINC000159964314 529027556 /nfs/dbraw/zinc/02/75/56/529027556.db2.gz LRVAAOQXLCQPGL-UHFFFAOYSA-N 0 3 339.480 2.926 10 70 EFIEHN CCn1cnnc1[C@H]1CCCN(CCCOc2ccc(OC)cc2)C1 ZINC000161303922 544812278 /nfs/dbraw/zinc/81/22/78/544812278.db2.gz RALSSMDRWRDLCQ-INIZCTEOSA-N 0 3 344.459 2.955 10 70 EFIEHN CC(C)N(CCc1nccs1)Cc1cc(=O)n2ccccc2n1 ZINC000159770856 544798630 /nfs/dbraw/zinc/79/86/30/544798630.db2.gz IHTWSJKJOWYLFC-UHFFFAOYSA-N 0 3 328.441 2.604 10 70 EFIEHN O=C(NCc1cccc(-c2ccccn2)c1)N1CC[C@H](N2CC=CC2)C1 ZINC000160369774 273022004 /nfs/dbraw/zinc/02/20/04/273022004.db2.gz RCIVRAKJUBACLT-IBGZPJMESA-N 0 3 348.450 2.904 10 70 EFIEHN CCN1CCN([C@@H]2CCN(c3ccnc4c(F)cc(F)cc34)C2)CC1 ZINC000159370629 276198985 /nfs/dbraw/zinc/19/89/85/276198985.db2.gz IDXGBNUAUHVEHL-OAHLLOKOSA-N 0 3 346.425 2.729 10 70 EFIEHN Cc1c(C(=O)NC[C@H](O)CN2CCCCC2)oc2c1c(C)ccc2C ZINC000159965781 280215484 /nfs/dbraw/zinc/21/54/84/280215484.db2.gz DLRVQDNQIZRVRL-INIZCTEOSA-N 0 3 344.455 2.935 10 70 EFIEHN C[C@@H](N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(-n2ccnn2)cc1 ZINC000159861677 310692182 /nfs/dbraw/zinc/69/21/82/310692182.db2.gz DRTPQBAOJLWNPV-BEFAXECRSA-N 0 3 347.422 2.723 10 70 EFIEHN C[C@H](N[C@@H](C)c1ccc(-n2ccnn2)cc1)C(=O)NC1CCCCC1 ZINC000159879081 310692416 /nfs/dbraw/zinc/69/24/16/310692416.db2.gz PBKMTESCKXDIJL-GJZGRUSLSA-N 0 3 341.459 2.755 10 70 EFIEHN C[C@@H](N[C@@H](C)c1ccc(-n2ccnn2)cc1)C(=O)NCc1ccccc1 ZINC000159948241 310693197 /nfs/dbraw/zinc/69/31/97/310693197.db2.gz HRIGVXCTMUUUED-JKSUJKDBSA-N 0 3 349.438 2.623 10 70 EFIEHN CCC[C@@H](C(=O)N1CCN(Cc2ccc(Cl)s2)CC1)N(C)C ZINC000161257166 310707504 /nfs/dbraw/zinc/70/75/04/310707504.db2.gz LITVLRXXIFLVPH-AWEZNQCLSA-N 0 3 343.924 2.776 10 70 EFIEHN CC(C)N1C[C@H](NC(=O)c2cccc(Nc3cnccn3)c2)[C@@H](C)C1 ZINC000161119394 473209231 /nfs/dbraw/zinc/20/92/31/473209231.db2.gz ADQPUAUMLOLTOP-YOEHRIQHSA-N 0 3 339.443 2.679 10 70 EFIEHN CC(C)N1C[C@@H](C)[C@@H](NC(=O)c2cccc(Nc3cnccn3)c2)C1 ZINC000161119262 473209667 /nfs/dbraw/zinc/20/96/67/473209667.db2.gz ADQPUAUMLOLTOP-PBHICJAKSA-N 0 3 339.443 2.679 10 70 EFIEHN CCN(CC)[C@@H](C(=O)N[C@H](C)Cc1cc(C)[nH]n1)c1ccccc1 ZINC000161158155 473213449 /nfs/dbraw/zinc/21/34/49/473213449.db2.gz ZTWCTFUQJUJMQG-RDTXWAMCSA-N 0 3 328.460 2.848 10 70 EFIEHN CCn1cnnc1[C@H]1CCCN(CCOc2ccc(OC)cc2)C1 ZINC000161328480 473226729 /nfs/dbraw/zinc/22/67/29/473226729.db2.gz KAKRXYSLHONERJ-HNNXBMFYSA-N 0 3 330.432 2.565 10 70 EFIEHN CC(C)N1C[C@@H](C)[C@@H](NC(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)C1 ZINC000161343035 473228762 /nfs/dbraw/zinc/22/87/62/473228762.db2.gz QELCSCNKDILIRC-KDOFPFPSSA-N 0 3 339.439 2.704 10 70 EFIEHN CCC[C@@H](C(=O)N[C@H](C)c1ccc(NC(=O)C2CC2)cc1)N(C)C ZINC000161470901 473238201 /nfs/dbraw/zinc/23/82/01/473238201.db2.gz MDKHDPXEGLNRQP-DYVFJYSZSA-N 0 3 331.460 2.943 10 70 EFIEHN C[C@@H]1CC[C@@H](C(N)=O)CN1Cc1ccc(-c2ccncc2)cc1F ZINC000159526082 473035958 /nfs/dbraw/zinc/03/59/58/473035958.db2.gz LCIRXDLTTKEBGA-CXAGYDPISA-N 0 3 327.403 2.974 10 70 EFIEHN COc1cc(CN2C[C@H](C(N)=O)CC[C@H]2C)c(SC)cc1OC ZINC000159520913 473036055 /nfs/dbraw/zinc/03/60/55/473036055.db2.gz AQHXPIWNFWBAHO-VXGBXAGGSA-N 0 3 338.473 2.512 10 70 EFIEHN C[C@H](CN1CCCCC1)NC(=O)N1CCC(C2CCOCC2)CC1 ZINC000159615004 473044013 /nfs/dbraw/zinc/04/40/13/473044013.db2.gz HLMNWIWYOOMDKF-MRXNPFEDSA-N 0 3 337.508 2.709 10 70 EFIEHN C[C@H](NC(=O)N(CCN(C)C)C1CCCC1)c1ccc2c(c1)OCO2 ZINC000159711075 473053690 /nfs/dbraw/zinc/05/36/90/473053690.db2.gz LCBCNTRHRHROSU-AWEZNQCLSA-N 0 3 347.459 2.992 10 70 EFIEHN C[C@H](CN1CCCCC1)NC(=O)c1cccc(OCC(F)(F)F)n1 ZINC000159754473 473057337 /nfs/dbraw/zinc/05/73/37/473057337.db2.gz QZNCVEDGKKQEOI-GFCCVEGCSA-N 0 3 345.365 2.627 10 70 EFIEHN C[C@H](N[C@@H](C)c1ccc(-n2ccnn2)cc1)C(=O)Nc1ccccc1 ZINC000159828233 473064113 /nfs/dbraw/zinc/06/41/13/473064113.db2.gz YKEIMNGCFWUDEX-GJZGRUSLSA-N 0 3 335.411 2.945 10 70 EFIEHN C[C@@H](O)CN1CCN(CCc2cccc(OC(F)(F)F)c2)C[C@@H]1C ZINC000159912339 473071296 /nfs/dbraw/zinc/07/12/96/473071296.db2.gz SWUHFNVGKJIJPQ-UONOGXRCSA-N 0 3 346.393 2.515 10 70 EFIEHN C[C@@H](O)CN1CCN(Cc2ccc(C(=O)OC(C)(C)C)cc2)C[C@@H]1C ZINC000159910322 473071316 /nfs/dbraw/zinc/07/13/16/473071316.db2.gz IYDBHUZXNNXJJN-JKSUJKDBSA-N 0 3 348.487 2.529 10 70 EFIEHN CN1CCC(N(CCO)Cc2ncc(-c3ccccc3)s2)CC1 ZINC000160016619 473080090 /nfs/dbraw/zinc/08/00/90/473080090.db2.gz GWPAODAZTXVZAW-UHFFFAOYSA-N 0 3 331.485 2.699 10 70 EFIEHN C[C@@H](N1CCN(CCN(C)Cc2ccc(F)cc2)CC1)C(F)(F)F ZINC000160022497 473082187 /nfs/dbraw/zinc/08/21/87/473082187.db2.gz CQBPYOIPZQJWPP-CQSZACIVSA-N 0 3 347.400 2.826 10 70 EFIEHN CCN(CC)[C@@H](CNC(=O)N(C[C@@H](C)O)C(C)C)c1ccsc1 ZINC000160221143 473097865 /nfs/dbraw/zinc/09/78/65/473097865.db2.gz JNZYBUCSBKLJNT-ZBFHGGJFSA-N 0 3 341.521 2.932 10 70 EFIEHN CCN(CC)[C@H](CNC(=O)N(C[C@H](C)O)C(C)C)c1ccsc1 ZINC000160221469 473097915 /nfs/dbraw/zinc/09/79/15/473097915.db2.gz JNZYBUCSBKLJNT-GOEBONIOSA-N 0 3 341.521 2.932 10 70 EFIEHN CN(C)Cc1ccc(C(=O)NC2CCN(c3ccccn3)CC2)cc1 ZINC000160241129 473099079 /nfs/dbraw/zinc/09/90/79/473099079.db2.gz RHGPKEWMCLZRKF-UHFFFAOYSA-N 0 3 338.455 2.542 10 70 EFIEHN CSC[C@H](CCO)N[C@@H](C)c1ccc(-n2cncn2)cc1Cl ZINC000160306739 473107071 /nfs/dbraw/zinc/10/70/71/473107071.db2.gz OKPNPSGSYUQLPH-RYUDHWBXSA-N 0 3 340.880 2.685 10 70 EFIEHN C[C@@H](CN1CCCCC1)NC(=O)N1CCO[C@@H](c2ccsc2)C1 ZINC000160306938 473107802 /nfs/dbraw/zinc/10/78/02/473107802.db2.gz ZXPUJWJZBNSBQA-GOEBONIOSA-N 0 3 337.489 2.705 10 70 EFIEHN CC[C@@H]1CCCCN1CCNC(=O)N1CCC(c2cc[nH]n2)CC1 ZINC000160439686 473126350 /nfs/dbraw/zinc/12/63/50/473126350.db2.gz IEWINFMAMJYUCN-MRXNPFEDSA-N 0 3 333.480 2.563 10 70 EFIEHN COC(=O)c1ccccc1N(C)C(=O)CN1CC[C@@H]2CCCC[C@@H]21 ZINC000160540513 473139039 /nfs/dbraw/zinc/13/90/39/473139039.db2.gz GMLSEOOENSDTIQ-HOCLYGCPSA-N 0 3 330.428 2.701 10 70 EFIEHN C[C@@H](NCc1ccc(CN2CCOCC2)cc1)c1cncc(F)c1 ZINC000160619169 473152309 /nfs/dbraw/zinc/15/23/09/473152309.db2.gz PWNJJCJTRHXFJU-OAHLLOKOSA-N 0 3 329.419 2.904 10 70 EFIEHN CCN(Cc1cccc(F)c1)C(=O)CN1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160699172 473163788 /nfs/dbraw/zinc/16/37/88/473163788.db2.gz XUFMVLBHYFPFBO-YLJYHZDGSA-N 0 3 348.462 2.801 10 70 EFIEHN CCCN(CCc1ccccn1)C(=O)N[C@H]1CCN(CC2CC2)C1 ZINC000160752929 473170674 /nfs/dbraw/zinc/17/06/74/473170674.db2.gz BIDHLMGHKUEXIX-SFHVURJKSA-N 0 3 330.476 2.530 10 70 EFIEHN CC(C)C[C@H](CN(C)C)NC(=O)N[C@@H](C)C[C@H](O)c1ccccc1 ZINC000160812515 473178551 /nfs/dbraw/zinc/17/85/51/473178551.db2.gz YVIVIZJIJPKFRQ-JQHSSLGASA-N 0 3 335.492 2.774 10 70 EFIEHN CC(C)C[C@@H](CN(C)C)NC(=O)N1CCO[C@H](c2ccsc2)C1 ZINC000160816266 473178772 /nfs/dbraw/zinc/17/87/72/473178772.db2.gz DKSVBCGAVNQXLR-HOTGVXAUSA-N 0 3 339.505 2.807 10 70 EFIEHN Clc1ccc(C2=NO[C@H](CN3CCN(CC4CC4)CC3)C2)cc1 ZINC000159763585 534638879 /nfs/dbraw/zinc/63/88/79/534638879.db2.gz CAOXBZJUILMNNQ-KRWDZBQOSA-N 0 3 333.863 2.861 10 70 EFIEHN CC(C)=CCOc1cccc(C(=O)NC[C@@H](O)CN2CCCCC2)c1 ZINC000160157255 527448192 /nfs/dbraw/zinc/44/81/92/527448192.db2.gz SEVYFZUZRYOPSJ-GOSISDBHSA-N 0 3 346.471 2.608 10 70 EFIEHN CC(C)c1ccc([C@@H]2C[C@H]2C(=O)NC[C@H](O)CN2CCCCC2)cc1 ZINC000160156304 528136557 /nfs/dbraw/zinc/13/65/57/528136557.db2.gz 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