smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(CN2C(=O)COC3(CCN(c4cccc(N5CCN(C)CC5)n4)CC3)[C@H]2C)n1 ZINC001164428879 718951197 /nfs/dbraw/zinc/95/11/97/718951197.db2.gz LLWABLMPLOQUAK-OAQYLSRUSA-N 0 1 464.614 2.323 20 0 JEADMN CC(C)(C)C(=O)Nc1ccnc(N2C[C@H](NC(=O)C3CCC3)[C@@H]3COC[C@@H]32)c1CN1CC[C@@H](CO)C1 ZINC001164846556 720802027 /nfs/dbraw/zinc/80/20/27/720802027.db2.gz JIZRQKAHQIUCFQ-BHVFFLMSSA-N 0 1 499.656 2.000 20 0 JEADMN Cn1cc(CN2CC[C@H]3CN(c4ncc5ccn(S(=O)(=O)c6ccccc6)c5n4)C[C@@H]3C2)cn1 ZINC001164774436 721187324 /nfs/dbraw/zinc/18/73/24/721187324.db2.gz ZEHAKAXIZAPUAY-SFTDATJTSA-N 0 1 477.594 2.360 20 0 JEADMN CN(C)C(=O)CN1CCOCC2(CCN(C(F)(F)c3cc(Cl)nc(Cl)n3)CC2)C1 ZINC001164871882 721262120 /nfs/dbraw/zinc/26/21/20/721262120.db2.gz BDAZCSXWIWETNS-UHFFFAOYSA-N 0 1 452.333 2.335 20 0 JEADMN CN(C)C(=O)CN1CCOCC2(CCN(c3nc(Cl)nc4c(Cl)nc(Cl)nc43)CC2)C1 ZINC001164869909 721266475 /nfs/dbraw/zinc/26/64/75/721266475.db2.gz UKGLKXNUBGSQTP-UHFFFAOYSA-N 0 1 488.807 2.387 20 0 JEADMN CN(C)C(=O)CN1CCOCC2(CCN(c3nc(Cl)nc4c3ncn4[C@H]3CCCCO3)CC2)C1 ZINC001164868953 721272667 /nfs/dbraw/zinc/27/26/67/721272667.db2.gz GVRACZAJFLFKCS-GOSISDBHSA-N 0 1 492.024 2.186 20 0 JEADMN CN(C)C(=O)CN1CCOCC2(CCN(c3nc(Cl)ccc3C(=O)NC(C)(C)C)CC2)C1 ZINC001164872951 721277184 /nfs/dbraw/zinc/27/71/84/721277184.db2.gz JFTGXJSHGMSXHI-UHFFFAOYSA-N 0 1 466.026 2.270 20 0 JEADMN COc1cccc(Oc2cncc(N3CCC4(CC3)COCCN(CC(=O)N(C)C)C4)n2)c1 ZINC001164874397 721280048 /nfs/dbraw/zinc/28/00/48/721280048.db2.gz PZRNDNGYEZLYBO-UHFFFAOYSA-N 0 1 455.559 2.285 20 0 JEADMN CN(C)C(=O)CN1CCOCC2(CCN(C(F)(F)Cc3nc(Cl)cc(Cl)n3)CC2)C1 ZINC001164874543 721282651 /nfs/dbraw/zinc/28/26/51/721282651.db2.gz UKJPOMCWRYIHDE-UHFFFAOYSA-N 0 1 466.360 2.421 20 0 JEADMN CN(C)C(=O)CN1CCOCC2(CCN(c3ccc(-c4ccc5c(c4)OCCCO5)nn3)CC2)C1 ZINC001164878612 721287919 /nfs/dbraw/zinc/28/79/19/721287919.db2.gz RMANJFRLPYYCEZ-UHFFFAOYSA-N 0 1 481.597 2.312 20 0 JEADMN CN(C)C(=O)CN1CCOCC2(CCN(C(F)(F)Cc3nc4c(ncnc4Cl)s3)CC2)C1 ZINC001164878671 721294461 /nfs/dbraw/zinc/29/44/61/721294461.db2.gz SIPJVWWDJDCVAM-UHFFFAOYSA-N 0 1 488.992 2.378 20 0 JEADMN COC(=O)c1cc2c(OC)[nH]c(N3CC[C@@]4(C3)CCC[C@@H](CN3CCN(C)CC3)O4)cc-2n1 ZINC001164892000 721408870 /nfs/dbraw/zinc/40/88/70/721408870.db2.gz XVSJDXBPAWZJFP-BXKMTCNYSA-N 0 1 457.575 2.124 20 0 JEADMN CN1CCN(C[C@H]2CCC[C@@]3(CCN(c4nc(CO)ccc4NC(=O)C(C)(C)C)C3)O2)CC1 ZINC001164898686 721426405 /nfs/dbraw/zinc/42/64/05/721426405.db2.gz WLSCSTWJRCZLLN-NLFFAJNJSA-N 0 1 459.635 2.324 20 0 JEADMN CC(C)N1Cc2c(nc(Cl)nc2N2CC[C@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)C1=O ZINC001164897118 721429802 /nfs/dbraw/zinc/42/98/02/721429802.db2.gz SPCHHMDLDULTDS-SBUREZEXSA-N 0 1 463.026 2.260 20 0 JEADMN CCC(C)(C)NS(=O)(=O)c1ccc(N2CC[C@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)nc1 ZINC001164893651 721437243 /nfs/dbraw/zinc/43/72/43/721437243.db2.gz JVEABADFKAXRSU-RDPSFJRHSA-N 0 1 479.691 2.314 20 0 JEADMN COC(=O)c1nc(Cl)c(N2CC[C@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)c(Cl)n1 ZINC001164889644 721450821 /nfs/dbraw/zinc/45/08/21/721450821.db2.gz OSBLMGHSCNNUND-XOBRGWDASA-N 0 1 458.390 2.335 20 0 JEADMN COC(=O)[C@H](C)c1c(Cl)ncnc1N1CC[C@@]2(C1)CCC[C@@H](CN1CCN(C)CC1)O2 ZINC001164890418 721451979 /nfs/dbraw/zinc/45/19/79/721451979.db2.gz RRPVPPQKUHCQFF-HYFFOGBASA-N 0 1 451.999 2.172 20 0 JEADMN CCCNC(=O)c1cc(Cl)nc(N2CC[C@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)n1 ZINC001164889688 721453056 /nfs/dbraw/zinc/45/30/56/721453056.db2.gz PFHZOCFRHHXVQA-JTSKRJEESA-N 0 1 451.015 2.035 20 0 JEADMN CN1CCN(C[C@@H]2CCC[C@@]3(CCN(C(F)(F)c4cnc(Cl)c(S(C)(=O)=O)c4)C3)O2)CC1 ZINC001164890398 721453200 /nfs/dbraw/zinc/45/32/00/721453200.db2.gz RLYGQFXOIKZSHM-PXNSSMCTSA-N 0 1 493.020 2.449 20 0 JEADMN COC(=O)c1ccc2nc(Cl)c(N3CCn4cc(CN5CCN(C)CC5)nc4C3)nc2c1 ZINC001164795907 721509267 /nfs/dbraw/zinc/50/92/67/721509267.db2.gz OHVMSPBSUNWINU-UHFFFAOYSA-N 0 1 455.950 2.034 20 0 JEADMN COC(=O)c1cc(Cl)ncc1C(F)(F)N1CCn2cc(CN3CCN(C)CC3)nc2C1 ZINC001164794740 721511939 /nfs/dbraw/zinc/51/19/39/721511939.db2.gz VBOHAWVBCUQMQC-UHFFFAOYSA-N 0 1 454.909 2.031 20 0 JEADMN COc1cc2nc(Cl)c(N3CCn4cc(CN5CCN(C)CC5)nc4C3)nc2cc1OC ZINC001164793997 721514298 /nfs/dbraw/zinc/51/42/98/721514298.db2.gz AKOJNQFGXZJTQC-UHFFFAOYSA-N 0 1 457.966 2.265 20 0 JEADMN COc1ccc(-c2ccc(N3CCn4cc(CN5CCN(C)CC5)nc4C3)nn2)c(OC)c1OC ZINC001164795180 721521222 /nfs/dbraw/zinc/52/12/22/721521222.db2.gz LFHQCPWFBXXGRF-UHFFFAOYSA-N 0 1 479.585 2.134 20 0 JEADMN CN1CCN(Cc2cn3c(n2)CN(C(F)(F)Cc2nc4c(ncnc4Cl)s2)CC3)CC1 ZINC001164794257 721523538 /nfs/dbraw/zinc/52/35/38/721523538.db2.gz APBIIVGRGWAXEY-UHFFFAOYSA-N 0 1 468.965 2.335 20 0 JEADMN COC(=O)C1CCN(c2nccnc2N2C[C@H](N(C)Cc3cccnc3)[C@@H]3OCCC[C@@H]32)CC1 ZINC001164808839 721566453 /nfs/dbraw/zinc/56/64/53/721566453.db2.gz VXOOOYUVDDLMAF-FDFHNCONSA-N 0 1 466.586 2.129 20 0 JEADMN COc1cccc(CN2C[C@H]3CCN(c4cccc(N5CCN(C)CC5)n4)CC[C@@H]3S2(=O)=O)c1 ZINC001164806929 721592598 /nfs/dbraw/zinc/59/25/98/721592598.db2.gz NRFMNIIDWOGCDQ-GGAORHGYSA-N 0 1 485.654 2.273 20 0 JEADMN CCCN1CCCC[C@@H]1c1ccc(N2C[C@H]3[C@@H](C2)S(=O)(=O)CC[C@H]3C(=O)N2CCOCC2)nc1 ZINC001164801341 721605403 /nfs/dbraw/zinc/60/54/03/721605403.db2.gz QEHZENYMLYROPB-SSGKUCQKSA-N 0 1 490.670 2.117 20 0 JEADMN CC(=O)[N-]S(=O)(=O)c1ccc(N2CCC(F)(F)[C@@]3(CC[N@@H+](Cc4ccccn4)C3)C2)nc1 ZINC001164912951 721731611 /nfs/dbraw/zinc/73/16/11/721731611.db2.gz RQJMFGMXOXDXPV-HXUWFJFHSA-N 0 1 465.526 2.039 20 0 JEADMN COC(=O)c1ccc(NC(=O)C(C)(C)C)c(N2CCCC23CCN(CC(=O)N(C)C)CC3)n1 ZINC001165009324 721742734 /nfs/dbraw/zinc/74/27/34/721742734.db2.gz BKYXGZRBTMHSOH-UHFFFAOYSA-N 0 1 459.591 2.376 20 0 JEADMN CN(C)C(=O)CN1CCC2(CCCN2c2nccc(Oc3ccc(S(C)(=O)=O)cc3)n2)CC1 ZINC001165010278 721742947 /nfs/dbraw/zinc/74/29/47/721742947.db2.gz LHRYWTUTYVYCJL-UHFFFAOYSA-N 0 1 473.599 2.195 20 0 JEADMN CCOC(=O)c1cnc2cc(N3CCO[C@@]4(C3)COCCN(Cc3cccnc3)C4)[nH]cc1-2 ZINC001164914368 721792162 /nfs/dbraw/zinc/79/21/62/721792162.db2.gz MLNHDRPNXISSAM-DEOSSOPVSA-N 0 1 451.527 2.242 20 0 JEADMN COc1cccc(OC)c1CN1CCC(N(C)c2nc3c(ncn3C)c(N3CCOCC3)n2)CC1 ZINC001165020224 721840004 /nfs/dbraw/zinc/84/00/04/721840004.db2.gz GJDKNGADWSEGRL-UHFFFAOYSA-N 0 1 481.601 2.318 20 0 JEADMN Cc1ccc(CN2CCOC3(CCN(c4ncccc4S(=O)(=O)N4CCOCC4)CC3)C2)cc1 ZINC001164939131 721929267 /nfs/dbraw/zinc/92/92/67/721929267.db2.gz JGYGDBXUTXTYAJ-UHFFFAOYSA-N 0 1 486.638 2.282 20 0 JEADMN CC(=O)[N-]S(=O)(=O)c1ccc(N2CCC3(CC2)C[N@@H+](Cc2ccc(C)cc2)CCO3)nc1 ZINC001164940668 721932693 /nfs/dbraw/zinc/93/26/93/721932693.db2.gz WHCWRGZIHMAXQB-UHFFFAOYSA-N 0 1 458.584 2.086 20 0 JEADMN CN(C)S(=O)(=O)N1CC[C@H]2CN(c3ccc4c(n3)CCN(Cc3ccccc3)C4)C[C@@H]2C1 ZINC001164946917 721987956 /nfs/dbraw/zinc/98/79/56/721987956.db2.gz BDMJPUBMKXEEJD-RBBKRZOGSA-N 0 1 455.628 2.204 20 0 JEADMN CCOC(=O)c1nnc(SC)nc1N1CCC2(CC1)COCCN(Cc1ccncc1)C2 ZINC001164964973 722054482 /nfs/dbraw/zinc/05/44/82/722054482.db2.gz ZNSFUIDRLYLTDU-UHFFFAOYSA-N 0 1 458.588 2.284 20 0 JEADMN O=C(c1cccnc1N1C[C@H]2CN(CC3CC3)C[C@@H](C1)O2)N1CCN(Cc2ccccc2)CC1 ZINC001164966562 722073589 /nfs/dbraw/zinc/07/35/89/722073589.db2.gz BHIIHCCRSQJNBF-PSWAGMNNSA-N 0 1 461.610 2.339 20 0 JEADMN CC(=O)N1CCC[C@@]2(C1)CN(c1nccc(NC(=O)C(C)(C)C)c1CN1CC[C@@H](CO)C1)CCO2 ZINC001164968815 722083805 /nfs/dbraw/zinc/08/38/05/722083805.db2.gz HQFKBYDSACLILP-FQRUVTKNSA-N 0 1 487.645 2.098 20 0 JEADMN C[C@@H]1CN(c2ccc(N3CCN(C)CC3)nn2)CC[C@@]12CC[C@H](C(=O)Nc1cccnc1)O2 ZINC001165010241 722273441 /nfs/dbraw/zinc/27/34/41/722273441.db2.gz UPILJJHHWLMQAQ-FPGHNAPASA-N 0 1 451.575 2.026 20 0 JEADMN CS(=O)(=O)c1c[nH]c2ncnc(N3CCC4(CC3)COCCN4Cc3ccc(F)cc3)c12 ZINC001164673673 719502074 /nfs/dbraw/zinc/50/20/74/719502074.db2.gz QOBYXCWPLALVOZ-UHFFFAOYSA-N 0 1 459.547 2.372 20 0 JEADMN Clc1nnc(Cl)c(N2CCc3ncc(CN4CCCC4)n3CC2)c1N1CCOCC1 ZINC001164744404 720598974 /nfs/dbraw/zinc/59/89/74/720598974.db2.gz SBOPYTRITQMOBP-UHFFFAOYSA-N 0 1 452.390 2.475 20 0 JEADMN CC[C@@H]1C(=O)Nc2cnc(N3CCN4C[C@H](Oc5cncnc5)C[C@H]4C3)nc2N1C1CCCC1 ZINC001164737137 720695824 /nfs/dbraw/zinc/69/58/24/720695824.db2.gz DSDZMANBUGDANZ-WAOWUJCRSA-N 0 1 464.574 2.088 20 0 JEADMN O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[C@@H]2[C@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1 ZINC001164747617 720861140 /nfs/dbraw/zinc/86/11/40/720861140.db2.gz IIYMXUHBYSTJNU-IJEWVQPXSA-N 0 1 467.908 2.344 20 0 JEADMN Cc1cc2c(c(N3CC[C@@]4(C3)C[N@H+](CC3CC3)C[C@@H]4COCc3cccnc3)n1)C(=O)[N-]C2=O ZINC001164755018 720908202 /nfs/dbraw/zinc/90/82/02/720908202.db2.gz XUPQMICNPCEBKM-IBVKSMDESA-N 0 1 461.566 2.424 20 0 JEADMN Cc1cc2c(c(N3CC[C@@]4(C3)C[N@@H+](CC3CC3)C[C@@H]4COCc3cccnc3)n1)C(=O)[N-]C2=O ZINC001164755018 720908208 /nfs/dbraw/zinc/90/82/08/720908208.db2.gz XUPQMICNPCEBKM-IBVKSMDESA-N 0 1 461.566 2.424 20 0 JEADMN CCOC(=O)c1c2ccccn2c2ncnc(N3CCC4(CC3)COCCN(CC(=O)N(C)C)C4)c21 ZINC001164872415 721261089 /nfs/dbraw/zinc/26/10/89/721261089.db2.gz DMPVRMRHQOPSFG-UHFFFAOYSA-N 0 1 494.596 2.066 20 0 JEADMN CCN(CC)C(=O)c1cc(Cl)nc(N2CCC3(CC2)COCCN(CC(=O)N(C)C)C3)c1 ZINC001164874474 721277982 /nfs/dbraw/zinc/27/79/82/721277982.db2.gz SCQTUJZFROQFQI-UHFFFAOYSA-N 0 1 466.026 2.224 20 0 JEADMN Cc1cc(OCc2ccccc2)nc(N2CCC3(CC2)COCCN(CC(=O)N(C)C)C3)n1 ZINC001164877703 721289518 /nfs/dbraw/zinc/28/95/18/721289518.db2.gz ODLBCDSLNVBZIH-UHFFFAOYSA-N 0 1 453.587 2.371 20 0 JEADMN CN(C)C(=O)CN1CCOCC2(CCN(c3nc(-c4ccncc4)nc4c3CCC4)CC2)C1 ZINC001164873870 721290283 /nfs/dbraw/zinc/29/02/83/721290283.db2.gz CIERISYZAYFVHX-UHFFFAOYSA-N 0 1 450.587 2.034 20 0 JEADMN CCOC(=O)Cc1nc(Cl)cc(N2CC[C@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)n1 ZINC001164891025 721405877 /nfs/dbraw/zinc/40/58/77/721405877.db2.gz VASPZTZBUJHURS-JTSKRJEESA-N 0 1 451.999 2.001 20 0 JEADMN CN1CCN(C[C@H]2CCC[C@]3(CCN(C(F)(F)c4cnc(Cl)cc4C(N)=O)C3)O2)CC1 ZINC001164894300 721430314 /nfs/dbraw/zinc/43/03/14/721430314.db2.gz LLLDSYHBJOCUSS-FOIQADDNSA-N 0 1 457.953 2.144 20 0 JEADMN Cc1cc(NC(=O)c2cccnc2N2CC[C@@]3(C2)CCC[C@H](CN2CCN(C)CC2)O3)no1 ZINC001164892179 721432556 /nfs/dbraw/zinc/43/25/56/721432556.db2.gz HNQWXUNFEQLBSL-NTKDMRAZSA-N 0 1 454.575 2.396 20 0 JEADMN COc1nc(N2CC[C@]3(C2)CCC[C@H](CN2CCN(C)CC2)O3)nc(N2CCCCCC2)n1 ZINC001164898291 721432573 /nfs/dbraw/zinc/43/25/73/721432573.db2.gz VOVZEXANYVGKLF-YKSBVNFPSA-N 0 1 459.639 2.026 20 0 JEADMN COC(=O)c1nc(Cl)c(N2CC[C@@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)c(Cl)n1 ZINC001164889642 721451097 /nfs/dbraw/zinc/45/10/97/721451097.db2.gz OSBLMGHSCNNUND-VBKZILBWSA-N 0 1 458.390 2.335 20 0 JEADMN COC(=O)c1nc(Cl)c(N2CC[C@@]3(C2)CCC[C@H](CN2CCN(C)CC2)O3)c(Cl)n1 ZINC001164889641 721451224 /nfs/dbraw/zinc/45/12/24/721451224.db2.gz OSBLMGHSCNNUND-JLTOFOAXSA-N 0 1 458.390 2.335 20 0 JEADMN CN1CCN(C[C@@H]2CCC[C@]3(CCN(c4nc(Cl)cc(O[C@@H]5CCOC5)n4)C3)O2)CC1 ZINC001164888461 721451497 /nfs/dbraw/zinc/45/14/97/721451497.db2.gz MKDIFQUDDKLHPJ-NJNPRVFISA-N 0 1 451.999 2.063 20 0 JEADMN COCCN1CC2(C[C@@H]1COCC1CC1)CCN(c1nc(Cl)nc3c1S(=O)(=O)CC3)CC2 ZINC001164786706 721473178 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