smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ncc2n1CCN(c1nccc(NC(=O)C(C)(C)C)c1CN1CC[C@@H](CO)C1)C2 ZINC001164440074 718991037 /nfs/dbraw/zinc/99/10/37/718991037.db2.gz INSNDIUXUVLYAY-QGZVFWFLSA-N 0 1 426.565 2.406 20 0 IEADMN Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2C[C@@H]3OCC[N@H+](C)[C@H]3C2)cc1 ZINC001164664671 719383507 /nfs/dbraw/zinc/38/35/07/719383507.db2.gz BTCRAVYRBKLWDS-PMACEKPBSA-N 0 1 439.541 2.258 20 0 IEADMN O=S(=O)(NC1CC1)c1ccc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc1 ZINC001164706769 719898944 /nfs/dbraw/zinc/89/89/44/719898944.db2.gz KHPNBZDVSOGGKG-UHFFFAOYSA-N 0 1 448.614 2.455 20 0 IEADMN CN1CCN(c2cccc(N3CC[C@H]4[C@@H](CC(=O)N5CCCCC5)OC[C@@H]4C3)n2)CC1 ZINC001164835700 720501343 /nfs/dbraw/zinc/50/13/43/720501343.db2.gz ZWGCNMQBMDBTEX-PWRODBHTSA-N 0 1 427.593 2.077 20 0 IEADMN COc1nc(N2CCCCCC2)nc(N2CCc3ncc(CN4CCCC4)n3CC2)n1 ZINC001164736357 720582203 /nfs/dbraw/zinc/58/22/03/720582203.db2.gz KIDRLYDWFZAILY-UHFFFAOYSA-N 0 1 426.569 2.116 20 0 IEADMN COc1cc2nc(Cl)c(N3CCN4C[C@H](Oc5cncnc5)C[C@@H]4C3)nc2cc1OC ZINC001164742581 720704172 /nfs/dbraw/zinc/70/41/72/720704172.db2.gz VTSPVEKHRAPOQR-ZIAGYGMSSA-N 0 1 442.907 2.432 20 0 IEADMN CCOC(=O)c1cnc([S@@](C)=O)nc1N1CCn2c(CN(C)C(C)C)cnc2[C@@H]1C ZINC001164859729 720995140 /nfs/dbraw/zinc/99/51/40/720995140.db2.gz LWOWMDQLZJGFKY-NGFNCXNUSA-N 0 1 434.566 2.009 20 0 IEADMN CCOC(=O)c1cnc(SC)nc1N1CCN2C[C@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164869212 721045704 /nfs/dbraw/zinc/04/57/04/721045704.db2.gz SIDPRCSHYXQLIT-IAGOWNOFSA-N 0 1 429.546 2.250 20 0 IEADMN NC(=O)c1ccc(C(F)(F)N2CCN3C[C@H](OCc4cccnc4)C[C@@H]3C2)nc1Cl ZINC001164871498 721048707 /nfs/dbraw/zinc/04/87/07/721048707.db2.gz ZFMYAKBJYZCYPH-HUUCEWRRSA-N 0 1 437.878 2.254 20 0 IEADMN FC(F)(c1nc2[nH]cnc2c(Cl)n1)N1CCN2C[C@@H](OCc3cccnc3)C[C@H]2C1 ZINC001164873627 721147543 /nfs/dbraw/zinc/14/75/43/721147543.db2.gz JJKKIOMMRKPPSD-KBPBESRZSA-N 0 1 435.866 2.378 20 0 IEADMN O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[N@H+]2C[C@@H](OCc3cccnc3)C[C@H]2C1 ZINC001164868107 721193155 /nfs/dbraw/zinc/19/31/55/721193155.db2.gz KPZLPOHYTSOBLT-KBPBESRZSA-N 0 1 439.850 2.248 20 0 IEADMN COc1ccc2nc(Cl)nc(N3CCC4(CC3)COCCN(CC(=O)N(C)C)C4)c2c1 ZINC001164878724 721261291 /nfs/dbraw/zinc/26/12/91/721261291.db2.gz UVYUTIDQGHXDPM-UHFFFAOYSA-N 0 1 447.967 2.299 20 0 IEADMN CN(C)C(=O)CN1CCOCC2(CCN(c3nnc(Cl)cc3-c3ccncc3)CC2)C1 ZINC001164868716 721265518 /nfs/dbraw/zinc/26/55/18/721265518.db2.gz FHPJXOZEQGNRPK-UHFFFAOYSA-N 0 1 444.967 2.199 20 0 IEADMN COc1ccc(C(F)(F)N2CCC3(CC2)COCCN(CC(=O)N(C)C)C3)c(Cl)n1 ZINC001164870392 721272957 /nfs/dbraw/zinc/27/29/57/721272957.db2.gz XNTNBIWGXZHRCW-UHFFFAOYSA-N 0 1 446.926 2.296 20 0 IEADMN CN(C)C(=O)CN1CCOCC2(CCN(c3cc(OCc4ccccc4)cnn3)CC2)C1 ZINC001164873442 721277734 /nfs/dbraw/zinc/27/77/34/721277734.db2.gz MNOGSATUMWSDLD-UHFFFAOYSA-N 0 1 439.560 2.063 20 0 IEADMN COc1ccc(-c2ccc(N3CCC4(CC3)COCCN(CC(=O)N(C)C)C4)nn2)cc1 ZINC001164875479 721283179 /nfs/dbraw/zinc/28/31/79/721283179.db2.gz WLDMJVWSMRWKPX-UHFFFAOYSA-N 0 1 439.560 2.159 20 0 IEADMN COc1cc2nc(N3CCC4(CC3)COCCN(CC(=O)N(C)C)C4)ccc2c(OC)c1 ZINC001164875713 721290949 /nfs/dbraw/zinc/29/09/49/721290949.db2.gz GDOAZEVFODRDEO-UHFFFAOYSA-N 0 1 442.560 2.259 20 0 IEADMN COC(=O)c1ccc2ncnc(N3CC[C@]4(C3)CCC[C@H](CN3CCN(C)CC3)O4)c2c1 ZINC001164889816 721390296 /nfs/dbraw/zinc/39/02/96/721390296.db2.gz MNFKGTWTNLRXNO-DVECYGJZSA-N 0 1 439.560 2.182 20 0 IEADMN COc1nc(-c2ccccc2)nc(N2CC[C@]3(C2)CCC[C@H](CN2CCN(C)CC2)O3)n1 ZINC001164885838 721420504 /nfs/dbraw/zinc/42/05/04/721420504.db2.gz HPBWEVFDIIYWRV-YKSBVNFPSA-N 0 1 438.576 2.313 20 0 IEADMN CCOC(=O)c1cnc(N2CC[C@@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)c(OC)c1 ZINC001164891994 721421476 /nfs/dbraw/zinc/42/14/76/721421476.db2.gz XUMLWISHMJIJMK-WMZHIEFXSA-N 0 1 432.565 2.032 20 0 IEADMN CN1CCN(C[C@H]2CCC[C@]3(CCN(c4cc(C(=O)NC(C)(C)C)ccn4)C3)O2)CC1 ZINC001164890725 721424858 /nfs/dbraw/zinc/42/48/58/721424858.db2.gz DPTZHIPAGOZRSO-HYBUGGRVSA-N 0 1 429.609 2.375 20 0 IEADMN COc1nc(Cl)ncc1C(F)(F)N1CC[C@@]2(C1)CCC[C@H](CN1CCN(C)CC1)O2 ZINC001164894421 721429353 /nfs/dbraw/zinc/42/93/53/721429353.db2.gz MMXJEZVXKBIYAV-DNVCBOLYSA-N 0 1 445.942 2.449 20 0 IEADMN CC1CCN(c2ccc(N3CC[C@@]4(C3)CCC[C@@H](CN3CCN(C)CC3)O4)nn2)CC1 ZINC001164899799 721435877 /nfs/dbraw/zinc/43/58/77/721435877.db2.gz ZCXQQOCDRSKRCY-XUZZJYLKSA-N 0 1 428.625 2.478 20 0 IEADMN CN(C)C(=O)c1cnc(N2CC[C@]3(C2)CCC[C@H](CN2CCN(C)CC2)O3)c(Cl)c1 ZINC001164898379 721436957 /nfs/dbraw/zinc/43/69/57/721436957.db2.gz VWPMEWWIHUXJJD-GCJKJVERSA-N 0 1 436.000 2.202 20 0 IEADMN COc1cc(OC)c2ncnc(N3CC[C@@]4(C3)CCC[C@@H](CN3CCN(C)CC3)O4)c2c1 ZINC001164889997 721451565 /nfs/dbraw/zinc/45/15/65/721451565.db2.gz QCLYUGUJZAAUKA-MHECFPHRSA-N 0 1 441.576 2.412 20 0 IEADMN COc1cc(OC)c2ncnc(N3CC[C@]4(C3)CCC[C@H](CN3CCN(C)CC3)O4)c2c1 ZINC001164889994 721451730 /nfs/dbraw/zinc/45/17/30/721451730.db2.gz QCLYUGUJZAAUKA-KOSHJBKYSA-N 0 1 441.576 2.412 20 0 IEADMN CN1CCN(C[C@H]2CCC[C@@]3(CCN(C(F)(F)Oc4cnc(Cl)cn4)C3)O2)CC1 ZINC001164890821 721452644 /nfs/dbraw/zinc/45/26/44/721452644.db2.gz SNWAPCWEVNXNHC-QAPCUYQASA-N 0 1 431.915 2.320 20 0 IEADMN CCOC(=O)c1cc(Cl)nc(N2CCn3cc(CN4CCN(C)CC4)nc3C2)c1C ZINC001164794940 721513242 /nfs/dbraw/zinc/51/32/42/721513242.db2.gz YRIKBMJVYWRWRT-UHFFFAOYSA-N 0 1 432.956 2.184 20 0 IEADMN COc1ccc(C(F)(F)N2CCn3cc(CN4CCN(C)CC4)nc3C2)nc1Cl ZINC001164797102 721515395 /nfs/dbraw/zinc/51/53/95/721515395.db2.gz GOCNYZFLFANQCX-UHFFFAOYSA-N 0 1 426.899 2.253 20 0 IEADMN CN1CCN(Cc2cn3c(n2)CN(c2ccc(-c4c(F)cccc4F)nn2)CC3)CC1 ZINC001164796571 721519885 /nfs/dbraw/zinc/51/98/85/721519885.db2.gz ZXTLQXVNOVOAPV-UHFFFAOYSA-N 0 1 425.487 2.386 20 0 IEADMN O=S(=O)(c1cccnc1N1CCN2C[C@H](Oc3cccc(F)c3)C[C@H]2C1)N1CCCC1 ZINC001164908666 721545561 /nfs/dbraw/zinc/54/55/61/721545561.db2.gz QEDQEAQBBINTDF-AZUAARDMSA-N 0 1 446.548 2.347 20 0 IEADMN CCOC(=O)c1cc2ncnc(N3CCCC34CCN(CC(=O)N(C)C)CC4)c2s1 ZINC001165011487 721741607 /nfs/dbraw/zinc/74/16/07/721741607.db2.gz XVHWOFLQLVODFB-UHFFFAOYSA-N 0 1 431.562 2.391 20 0 IEADMN COc1cccc(OC)c1CN1CCC(N(C)c2ccc(C(=O)NC3CC3)nn2)CC1 ZINC001165021205 721844131 /nfs/dbraw/zinc/84/41/31/721844131.db2.gz HTQALQANTMBCHN-UHFFFAOYSA-N 0 1 425.533 2.487 20 0 IEADMN CN1CCN(c2ccc(N3CC[C@@]4(C3)COCc3cnc(-c5ccccc5)nc34)nn2)CC1 ZINC001164927832 721898298 /nfs/dbraw/zinc/89/82/98/721898298.db2.gz LWIDTGCSIVPVOF-RUZDIDTESA-N 0 1 443.555 2.364 20 0 IEADMN Cc1ccc(S(=O)(=O)n2ccc3c2ncnc3N2CCN(C[C@@H]3CCCO3)CC2)cc1 ZINC001165039499 721902442 /nfs/dbraw/zinc/90/24/42/721902442.db2.gz YDAUUKSVQOLZIP-SFHVURJKSA-N 0 1 441.557 2.278 20 0 IEADMN Cc1ccc(CN2CCOC3(CCN(c4ncc(S(N)(=O)=O)cc4F)CC3)C2)cc1 ZINC001164943986 721933893 /nfs/dbraw/zinc/93/38/93/721933893.db2.gz QMGMIVCRXZSOSM-UHFFFAOYSA-N 0 1 434.537 2.048 20 0 IEADMN CCOC(=O)Cn1cnc2c1nc(Cl)nc2N1CCN(CCOc2ccccc2)CC1 ZINC001165044667 721957040 /nfs/dbraw/zinc/95/70/40/721957040.db2.gz MYVQOVGBWURBRF-UHFFFAOYSA-N 0 1 444.923 2.244 20 0 IEADMN COC(=O)c1nc(Cl)cnc1N1CCC2(CC1)COCCN(Cc1ccncc1)C2 ZINC001164962291 722057002 /nfs/dbraw/zinc/05/70/02/722057002.db2.gz CSIMAXDFAAJWGH-UHFFFAOYSA-N 0 1 431.924 2.431 20 0 IEADMN O=S(=O)([N-]c1cccc(F)c1)c1cccnc1N1C[C@@H]2C[N@H+](CC3CC3)C[C@H](C1)O2 ZINC001164968115 722076395 /nfs/dbraw/zinc/07/63/95/722076395.db2.gz RDORATSOQBRBBY-KDURUIRLSA-N 0 1 432.521 2.321 20 0 IEADMN CCOC(=O)c1nnc(Cl)cc1N1CC[C@H]2CN(Cc3cccnc3)CCO[C@H]2C1 ZINC001164982579 722112268 /nfs/dbraw/zinc/11/22/68/722112268.db2.gz XGWVDSBRPCZQSZ-WMZOPIPTSA-N 0 1 431.924 2.429 20 0 IEADMN CCOc1ccc(C(=O)OC)c(N2CC[C@H]3CN(Cc4cccnc4)CCO[C@H]3C2)n1 ZINC001164980464 722125099 /nfs/dbraw/zinc/12/50/99/722125099.db2.gz RGBLTDQVGCVIQH-ICSRJNTNSA-N 0 1 426.517 2.389 20 0 IEADMN Clc1cc(O[C@@H]2CCOC2)nc(N2CC[C@@H]3CN(Cc4cccnc4)CCO[C@H]3C2)n1 ZINC001164977112 722157394 /nfs/dbraw/zinc/15/73/94/722157394.db2.gz XAUVNZJSKSVWQZ-QRVBRYPASA-N 0 1 445.951 2.420 20 0 IEADMN CCCNC(=O)c1cc(Cl)nc(N2CC[C@@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)n1 ZINC001164975383 722157800 /nfs/dbraw/zinc/15/78/00/722157800.db2.gz SSVGNMSCHDCPPN-IEBWSBKVSA-N 0 1 444.967 2.392 20 0 IEADMN Cc1nc(CN2CCO[C@H]3CCN(c4nc(Cl)nc5c4CCNC5)CC[C@@H]32)cs1 ZINC001164984878 722177409 /nfs/dbraw/zinc/17/74/09/722177409.db2.gz GQUUPCMRIRXALK-ROUUACIJSA-N 0 1 434.997 2.410 20 0 IEADMN Cc1nc(CN2CCO[C@@H]3CCN(c4cccc(N5CCN(C)CC5)n4)CC[C@H]32)cs1 ZINC001164988564 722183923 /nfs/dbraw/zinc/18/39/23/722183923.db2.gz KLWHCRCCFQKMIO-NHCUHLMSSA-N 0 1 442.633 2.468 20 0 IEADMN Cc1ccc(C(=O)N[C@]2(C(=O)[O-])CCC[N@@H+](Cc3ccccc3)C2)cc1NS(C)(=O)=O ZINC001123267721 939816631 /nfs/dbraw/zinc/81/66/31/939816631.db2.gz JSLRNXLYNZFFKA-JOCHJYFZSA-N 0 1 445.541 2.216 20 0 IEADMN Cc1ccccc1S(=O)(=O)[N-]c1nc2ccccc2nc1N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C ZINC001164668738 719441702 /nfs/dbraw/zinc/44/17/02/719441702.db2.gz KGPDQYRLLWZGDN-MOPGFXCFSA-N 0 1 439.541 2.258 20 0 IEADMN CC(=O)[N-]S(=O)(=O)c1ccc(N2CCC3(CCC[N@H+]3Cc3csc(C)n3)CC2)nc1 ZINC001164694001 719815424 /nfs/dbraw/zinc/81/54/24/719815424.db2.gz ZOSHBGSBVBJBFI-UHFFFAOYSA-N 0 1 449.602 2.306 20 0 IEADMN COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1nc(C)cc3c1C(=O)[N-]C3=O)CC2 ZINC001164714732 720138202 /nfs/dbraw/zinc/13/82/02/720138202.db2.gz YLEMNENIAXWQJJ-GOSISDBHSA-N 0 1 435.528 2.176 20 0 IEADMN COC[C@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1nc(C)cc3c1C(=O)[N-]C3=O)CC2 ZINC001164714732 720138212 /nfs/dbraw/zinc/13/82/12/720138212.db2.gz YLEMNENIAXWQJJ-GOSISDBHSA-N 0 1 435.528 2.176 20 0 IEADMN Cc1nc(CN2C(=O)CC[C@H]3[C@H]2CCN3c2cccc(N3CCN(C)CC3)n2)cs1 ZINC001164816638 720255540 /nfs/dbraw/zinc/25/55/40/720255540.db2.gz LABJHZDVGVHSGE-RBUKOAKNSA-N 0 1 426.590 2.368 20 0 IEADMN CC(C)CCNS(=O)(=O)c1ccc(N2CCc3ncc(CN4CCCC4)n3CC2)nc1 ZINC001164736341 720584491 /nfs/dbraw/zinc/58/44/91/720584491.db2.gz JMOMAZDYROZTOR-UHFFFAOYSA-N 0 1 446.621 2.261 20 0 IEADMN COC(=O)c1ccc2nc(Cl)c(N3CCN4C[C@@H](Oc5cncnc5)C[C@@H]4C3)nc2c1 ZINC001164746918 720627730 /nfs/dbraw/zinc/62/77/30/720627730.db2.gz YOWPOFCFXUNGBV-CABCVRRESA-N 0 1 440.891 2.202 20 0 IEADMN COC(=O)c1ccc2nc(Cl)c(N3CCN4C[C@H](Oc5cncnc5)C[C@@H]4C3)nc2c1 ZINC001164746926 720628868 /nfs/dbraw/zinc/62/88/68/720628868.db2.gz YOWPOFCFXUNGBV-HUUCEWRRSA-N 0 1 440.891 2.202 20 0 IEADMN CC(C)(C)NC(=O)c1ccc(Cl)nc1N1CCN2C[C@@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164740538 720713907 /nfs/dbraw/zinc/71/39/07/720713907.db2.gz QWGOWKQEQKAWMB-CABCVRRESA-N 0 1 430.940 2.395 20 0 IEADMN c1cc(N(c2nc(N3CCCC3)nc3c2CNCC3)C2CC2)ncc1CN1CCOCC1 ZINC001164844959 720743684 /nfs/dbraw/zinc/74/36/84/720743684.db2.gz VWEBUYUEQBPQNY-UHFFFAOYSA-N 0 1 435.576 2.250 20 0 IEADMN CN1CCN(c2cccc(N(c3nc(N4CCCC4)nc4c3C[NH2+]CC4)C3CC3)n2)CC1 ZINC001164842397 720743934 /nfs/dbraw/zinc/74/39/34/720743934.db2.gz DLDHEMAYDVAMOD-UHFFFAOYSA-N 0 1 434.592 2.170 20 0 IEADMN COc1ccc(CN(C)c2ccnc(N3CCN4C[C@@H](Oc5cncnc5)C[C@@H]4C3)n2)cc1 ZINC001164749836 720800280 /nfs/dbraw/zinc/80/02/80/720800280.db2.gz 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