smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(CN2CCCC23CCN(c2nccnc2C2SCCCS2)CC3)cs1 ZINC001164692596 719806326 /nfs/dbraw/zinc/80/63/26/719806326.db2.gz KNICYMHVGKRSOZ-UHFFFAOYSA-N 0 1 447.699 4.745 20 0 IJADMN Cc1nc(CN2CCCC23CCN(c2nnc(Cl)c4cccc(C)c42)CC3)cs1 ZINC001164693785 719808343 /nfs/dbraw/zinc/80/83/43/719808343.db2.gz RFRLXRWASLLTBO-UHFFFAOYSA-N 0 1 428.005 4.992 20 0 IJADMN COc1ccccc1-c1ccc(N2CCC3(CCCN3Cc3csc(C)n3)CC2)nn1 ZINC001164692188 719813947 /nfs/dbraw/zinc/81/39/47/719813947.db2.gz NLLWFCKHMMEZLC-UHFFFAOYSA-N 0 1 435.597 4.552 20 0 IJADMN Cc1nc(CN2CCCC23CCN(c2cc4nc(Cl)cnc4cc2F)CC3)cs1 ZINC001164691639 719814456 /nfs/dbraw/zinc/81/44/56/719814456.db2.gz ITKBVJALUOWMJT-UHFFFAOYSA-N 0 1 431.968 4.822 20 0 IJADMN COc1cnc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)c2cc(Cl)ccc12 ZINC001164696967 719892823 /nfs/dbraw/zinc/89/28/23/719892823.db2.gz IRGIVFVRARKFKZ-UHFFFAOYSA-N 0 1 444.000 4.830 20 0 IJADMN Cc1cc(Cl)nc(C(F)(F)N2CCC3(CC2)CN(Cc2cccs2)CCO3)c1 ZINC001164697063 719894437 /nfs/dbraw/zinc/89/44/37/719894437.db2.gz JDQXWDBZGNWRDB-UHFFFAOYSA-N 0 1 427.948 4.521 20 0 IJADMN CC(C)N(C)Cc1cnc2n1CCN(c1ncnc3scc(-c4ccccc4)c31)[C@H]2C ZINC001164861168 720941509 /nfs/dbraw/zinc/94/15/09/720941509.db2.gz SBCXYNUCJMXNGK-KRWDZBQOSA-N 0 1 432.597 4.976 20 0 IJADMN CC(C)N(C)Cc1cnc2n1CCN(c1ncc(OCc3ccccc3)cc1Cl)[C@@H]2C ZINC001164857244 720994518 /nfs/dbraw/zinc/99/45/18/720994518.db2.gz FENQMZPSDJNQHR-GOSISDBHSA-N 0 1 439.991 4.932 20 0 IJADMN COc1cc2c(cc1F)cc(Cl)nc2N1CCn2c(CN(C)C(C)C)cnc2[C@H]1C ZINC001164861275 721023463 /nfs/dbraw/zinc/02/34/63/721023463.db2.gz NZQCWRAXCLGZDK-CQSZACIVSA-N 0 1 431.943 4.654 20 0 IJADMN Cc1noc(C)c1CN1CCOC[C@@]2(CCCN(c3nccc4cccc(Cl)c43)C2)C1 ZINC001164779757 721352239 /nfs/dbraw/zinc/35/22/39/721352239.db2.gz VUSPOPNFXXQZCL-DEOSSOPVSA-N 0 1 440.975 4.612 20 0 IJADMN Cc1ccc2nc(N3CCC(F)(F)[C@]4(CCN(Cc5ccccn5)C4)C3)c(Cl)nc2c1 ZINC001164904339 721701877 /nfs/dbraw/zinc/70/18/77/721701877.db2.gz FRLSHCXWJVFKEZ-QFIPXVFZSA-N 0 1 443.929 4.724 20 0 IJADMN Fc1cc2ncc(Cl)nc2cc1N1CCC(F)(F)[C@@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164912287 721728413 /nfs/dbraw/zinc/72/84/13/721728413.db2.gz NSENAXRYTYRFJQ-OAQYLSRUSA-N 0 1 447.892 4.555 20 0 IJADMN Cc1c(Cl)nc(C(C)C)nc1N1CCC(F)(F)[C@@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164913101 721734209 /nfs/dbraw/zinc/73/42/09/721734209.db2.gz SQZPPRMUOMEFNJ-OAQYLSRUSA-N 0 1 435.950 4.695 20 0 IJADMN Cc1c(Cl)nc(CC(C)C)nc1N1CCC(F)(F)[C@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164913376 721734304 /nfs/dbraw/zinc/73/43/04/721734304.db2.gz UTILWCOCATWPBB-QFIPXVFZSA-N 0 1 449.977 4.770 20 0 IJADMN Cc1sc2nc(C)nc(N3CCC4(CC3)CN(Cc3ccc(C)cc3)CCO4)c2c1C ZINC001164939766 721925743 /nfs/dbraw/zinc/92/57/43/721925743.db2.gz MWJMWYFSNSQXME-UHFFFAOYSA-N 0 1 436.625 4.796 20 0 IJADMN Cc1ccc(CN2CCOC3(CCN(c4nc(Cl)cc(C(C)(C)C)n4)CC3)C2)cc1 ZINC001164938645 721930037 /nfs/dbraw/zinc/93/00/37/721930037.db2.gz CHMMYJALKKRMOU-UHFFFAOYSA-N 0 1 429.008 4.607 20 0 IJADMN Cc1ccc(CN2CCOC3(CCN(c4cc(C)nc(-c5cccs5)n4)CC3)C2)cc1 ZINC001164938618 721932176 /nfs/dbraw/zinc/93/21/76/721932176.db2.gz AZODMMGSIWHUEX-UHFFFAOYSA-N 0 1 434.609 4.693 20 0 IJADMN Cc1ccc2c(c1)cc(Cl)nc2N1CCC2(CC1)COCCN(Cc1ccncc1)C2 ZINC001164963363 722058239 /nfs/dbraw/zinc/05/82/39/722058239.db2.gz XMKHXGPNGGERSD-UHFFFAOYSA-N 0 1 436.987 4.711 20 0 IJADMN Cc1ccc(-c2nc3c(ncnc3N3CCC[C@@]4(CCN4Cc4cccc(F)c4)C3)o2)cc1 ZINC001164994021 722208354 /nfs/dbraw/zinc/20/83/54/722208354.db2.gz CYHAFJQXPWUQBQ-AREMUKBSSA-N 0 1 443.526 4.977 20 0 IJADMN O[C@@H](CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1 ZINC000019360476 563022594 /nfs/dbraw/zinc/02/25/94/563022594.db2.gz PSBXDOYFPJDNNH-MHZLTWQESA-N 0 1 430.592 4.534 20 0 IJADMN COc1cccc2c(N3CCC4(CC3)CN(Cc3cccs3)CCO4)cc(Cl)nc12 ZINC001164703364 719886326 /nfs/dbraw/zinc/88/63/26/719886326.db2.gz RQCKAYOEMPHZIB-UHFFFAOYSA-N 0 1 444.000 4.830 20 0 IJADMN COc1ccc2c(c1)nc(Cl)cc2N1CCC2(CC1)CN(Cc1cccs1)CCO2 ZINC001164694701 719891983 /nfs/dbraw/zinc/89/19/83/719891983.db2.gz CLWVNKSGMFURRG-UHFFFAOYSA-N 0 1 444.000 4.830 20 0 IJADMN Cc1nc(N2CC[C@H]3[C@H]2CCN3Cc2cccnc2)nc(C)c1Cc1ccc(Cl)cc1 ZINC001164728192 720469374 /nfs/dbraw/zinc/46/93/74/720469374.db2.gz NWDWAGDZBNJJRA-BJKOFHAPSA-N 0 1 433.987 4.586 20 0 IJADMN Cc1nc(N2CC[C@H]3[C@@H]2CCN3Cc2cccnc2)nc(C)c1Cc1ccc(Cl)cc1 ZINC001164728195 720471607 /nfs/dbraw/zinc/47/16/07/720471607.db2.gz NWDWAGDZBNJJRA-ZEQRLZLVSA-N 0 1 433.987 4.586 20 0 IJADMN CC(C)N(C)Cc1cnc2n1CCN(c1nnc(Cc3ccccc3)c3ccccc31)[C@@H]2C ZINC001164859707 721000649 /nfs/dbraw/zinc/00/06/49/721000649.db2.gz LPIUWAMFALGSLO-HXUWFJFHSA-N 0 1 440.595 4.839 20 0 IJADMN Cc1noc(C)c1CN1CCOC[C@]2(CCCN(c3ccc4cc(Cl)ccc4n3)C2)C1 ZINC001164776627 721336696 /nfs/dbraw/zinc/33/66/96/721336696.db2.gz HGYSUSPSRJTIJO-XMMPIXPASA-N 0 1 440.975 4.612 20 0 IJADMN Fc1cc2ncc(Cl)nc2cc1N1CCC(F)(F)[C@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164912285 721729317 /nfs/dbraw/zinc/72/93/17/721729317.db2.gz NSENAXRYTYRFJQ-NRFANRHFSA-N 0 1 447.892 4.555 20 0 IJADMN COc1ccc(-c2ccc(N3CCC[C@]4(CCN4Cc4cccc(F)c4)C3)nn2)c(OC)c1 ZINC001164997788 722209888 /nfs/dbraw/zinc/20/98/88/722209888.db2.gz RRUIGGWXGNBUAR-SANMLTNESA-N 0 1 448.542 4.545 20 0 IJADMN COc1cccc2c1nc(Cl)nc2N1CCC2(CCCN2Cc2csc(C)n2)CC1 ZINC001164693666 719808350 /nfs/dbraw/zinc/80/83/50/719808350.db2.gz QTRRNRVPNWESKU-UHFFFAOYSA-N 0 1 444.004 4.692 20 0 IJADMN Cc1nc(CN2CCCC23CCN(c2nc(Cl)nc4c(Cl)nccc42)CC3)cs1 ZINC001164692697 719813052 /nfs/dbraw/zinc/81/30/52/719813052.db2.gz RDSVKVCINKIDJJ-UHFFFAOYSA-N 0 1 449.411 4.732 20 0 IJADMN CSc1ccc2ncnc(N3CCC4(CCCN4Cc4csc(C)n4)CC3)c2c1 ZINC001164704168 719816229 /nfs/dbraw/zinc/81/62/29/719816229.db2.gz XXYNBEGJSIIUQA-UHFFFAOYSA-N 0 1 425.627 4.752 20 0 IJADMN FC(F)(c1cnc(Cl)cc1Cl)N1CCC2(CC1)CN(Cc1cccs1)CCO2 ZINC001164696160 719887873 /nfs/dbraw/zinc/88/78/73/719887873.db2.gz ZZNOEKPUEZTIFW-UHFFFAOYSA-N 0 1 448.366 4.866 20 0 IJADMN Cc1nc(C2CCCCC2)cc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)n1 ZINC001164699078 719896925 /nfs/dbraw/zinc/89/69/25/719896925.db2.gz WXHNDFDZSQAIRP-UHFFFAOYSA-N 0 1 426.630 4.766 20 0 IJADMN Clc1ccc(Oc2nc(Cl)ncc2N2CC[C@H]3[C@@H]2CCN3Cc2cccnc2)cc1 ZINC001164726896 720477828 /nfs/dbraw/zinc/47/78/28/720477828.db2.gz MXAVYANDBPKKFD-OALUTQOASA-N 0 1 442.350 4.824 20 0 IJADMN Clc1nc(Cl)c(N2CCc3ncc(CN4CCCC4)n3CC2)c(Cl)c1Cl ZINC001164734096 720557091 /nfs/dbraw/zinc/55/70/91/720557091.db2.gz UKNHQRFUSIUUKO-UHFFFAOYSA-N 0 1 435.186 4.550 20 0 IJADMN CC(C)N(C)Cc1cnc2n1CCN(c1cc(F)ccc1Oc1ccc(Cl)nn1)[C@H]2C ZINC001164857192 721001913 /nfs/dbraw/zinc/00/19/13/721001913.db2.gz CVWFYINUTVPKNO-HNNXBMFYSA-N 0 1 444.942 4.679 20 0 IJADMN CC(C)N(C)Cc1cnc2n1CCN(c1nc3ccccc3nc1N1CCCC[C@@H]1C)[C@@H]2C ZINC001164861845 721002342 /nfs/dbraw/zinc/00/23/42/721002342.db2.gz QYJBFTXRYBKKAU-VQTJNVASSA-N 0 1 447.631 4.627 20 0 IJADMN CC(C)N(C)Cc1cnc2n1CCN(c1cnc(Cl)nc1Oc1ccccc1)[C@@H]2C ZINC001164861627 721018487 /nfs/dbraw/zinc/01/84/87/721018487.db2.gz PCBDRGISVZYDGD-MRXNPFEDSA-N 0 1 426.952 4.540 20 0 IJADMN Fc1cc(C(F)(F)N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)cnc1Cl ZINC001164907895 721701920 /nfs/dbraw/zinc/70/19/20/721701920.db2.gz VWYDBIHMVWVOEV-SFHVURJKSA-N 0 1 446.851 4.552 20 0 IJADMN Fc1ccc(Cl)nc1C(F)(F)N1CCC(F)(F)[C@@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164908405 721703092 /nfs/dbraw/zinc/70/30/92/721703092.db2.gz YXXHRKMAIXGCSG-GOSISDBHSA-N 0 1 446.851 4.552 20 0 IJADMN Cc1ccc(C(F)(F)N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)nc1Cl ZINC001164908570 721708106 /nfs/dbraw/zinc/70/81/06/721708106.db2.gz YCWHMFABQSLUEV-IBGZPJMESA-N 0 1 442.888 4.721 20 0 IJADMN Cc1c(Cl)nc(C2CCC2)nc1N1CCC(F)(F)[C@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164909896 721736114 /nfs/dbraw/zinc/73/61/14/721736114.db2.gz FMFWOEIAFKZMSZ-QFIPXVFZSA-N 0 1 447.961 4.839 20 0 IJADMN Cc1ccc(CN2CCOC3(CCN(c4cc(-c5ccnc(Cl)c5)ccn4)CC3)C2)cc1 ZINC001164938960 721923954 /nfs/dbraw/zinc/92/39/54/721923954.db2.gz DMCAMLNQKFWIOB-UHFFFAOYSA-N 0 1 448.998 4.977 20 0 IJADMN O=C(c1ccccc1)C1CCN(C[C@H](O)COc2cccc3[nH]c4ccccc4c32)CC1 ZINC000049034613 563136129 /nfs/dbraw/zinc/13/61/29/563136129.db2.gz ZWXYSVRFDSVYEU-NRFANRHFSA-N 0 1 428.532 4.656 20 0 IJADMN Cc1nc(CN2CCCC23CCN(c2nc(Cl)nc4[nH]cc(Cl)c42)CC3)cs1 ZINC001164693530 719803618 /nfs/dbraw/zinc/80/36/18/719803618.db2.gz UMEJRJWXMOTULR-UHFFFAOYSA-N 0 1 437.400 4.665 20 0 IJADMN FC(F)(c1cc(Cl)nc(Cl)c1)N1CCC2(CC1)CN(Cc1cccs1)CCO2 ZINC001164696102 719886523 /nfs/dbraw/zinc/88/65/23/719886523.db2.gz XFRJRNQRFATNDB-UHFFFAOYSA-N 0 1 448.366 4.866 20 0 IJADMN Clc1cccc(-c2cc(N3CCC4(CC3)CN(Cc3cccs3)CCO4)ncn2)c1 ZINC001164707697 719899486 /nfs/dbraw/zinc/89/94/86/719899486.db2.gz VBQFJXSWASDOKN-UHFFFAOYSA-N 0 1 441.000 4.730 20 0 IJADMN CC(C)N(C)Cc1cnc2n1CCN(c1cc(F)ccc1-c1ccc(Cl)nn1)[C@@H]2C ZINC001164862272 721010281 /nfs/dbraw/zinc/01/02/81/721010281.db2.gz PTUYITOZIKVPFC-OAHLLOKOSA-N 0 1 428.943 4.554 20 0 IJADMN COc1cc2c(cc1F)cc(Cl)nc2N1CCn2c(CN(C)C(C)C)cnc2[C@@H]1C ZINC001164861270 721023888 /nfs/dbraw/zinc/02/38/88/721023888.db2.gz NZQCWRAXCLGZDK-AWEZNQCLSA-N 0 1 431.943 4.654 20 0 IJADMN Cc1noc(C)c1CN1CCOC[C@@]2(CCCN(c3cc(C)c4cccc(C)c4n3)C2)C1 ZINC001164776432 721335968 /nfs/dbraw/zinc/33/59/68/721335968.db2.gz FJGVIKIQIUGCSO-SANMLTNESA-N 0 1 434.584 4.575 20 0 IJADMN Cc1noc(C)c1CN1CCOC[C@@]2(CCCN(c3nccc4c(Cl)cccc43)C2)C1 ZINC001164777669 721348993 /nfs/dbraw/zinc/34/89/93/721348993.db2.gz HMPCXXJVEBUIDV-DEOSSOPVSA-N 0 1 440.975 4.612 20 0 IJADMN Cc1noc(C)c1CN1CCOC[C@]2(CCCN(c3nccc4cccc(Cl)c43)C2)C1 ZINC001164779758 721352798 /nfs/dbraw/zinc/35/27/98/721352798.db2.gz VUSPOPNFXXQZCL-XMMPIXPASA-N 0 1 440.975 4.612 20 0 IJADMN CN(Cc1cccnc1)[C@@H]1CN(c2ccc3c(Cl)ccc(Cl)c3n2)[C@H]2CCCO[C@@H]12 ZINC001164811955 721588996 /nfs/dbraw/zinc/58/89/96/721588996.db2.gz ZDWRFTJMNGAPDL-MIZPHKNDSA-N 0 1 443.378 4.805 20 0 IJADMN Cc1c(Cl)nc(CC(C)C)nc1N1CCC(F)(F)[C@@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164913375 721733827 /nfs/dbraw/zinc/73/38/27/721733827.db2.gz UTILWCOCATWPBB-JOCHJYFZSA-N 0 1 449.977 4.770 20 0 IJADMN Cc1c(Cl)nc(C2CCC2)nc1N1CCC(F)(F)[C@@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164909895 721736350 /nfs/dbraw/zinc/73/63/50/721736350.db2.gz FMFWOEIAFKZMSZ-JOCHJYFZSA-N 0 1 447.961 4.839 20 0 IJADMN Cc1ccc(CN2CCOC3(CCN(C(F)(F)c4nc(Cl)ccc4C)CC3)C2)cc1 ZINC001164940198 721927691 /nfs/dbraw/zinc/92/76/91/721927691.db2.gz RNOZWGPIGBCJEV-UHFFFAOYSA-N 0 1 435.946 4.768 20 0 IJADMN COc1cc2ccnc(N3CCC4(CC3)CN(Cc3ccc(C)cc3)CCO4)c2cc1F ZINC001164939797 721933381 /nfs/dbraw/zinc/93/33/81/721933381.db2.gz BGLPOSWBNDWJPQ-UHFFFAOYSA-N 0 1 435.543 4.562 20 0 IJADMN CC(C)c1nc2scc(-c3ccccc3Cl)c2c(N2C[C@H]3OCCN(C)[C@@H]3C2)n1 ZINC001164666073 719446149 /nfs/dbraw/zinc/44/61/49/719446149.db2.gz BBCFFXNGPUOAIB-QZTJIDSGSA-N 0 1 428.989 4.654 20 0 IJADMN Cc1nc(CN2CCCC23CCN(c2nc(-c4ccccn4)nc(C)c2C)CC3)cs1 ZINC001164691549 719815199 /nfs/dbraw/zinc/81/51/99/719815199.db2.gz GWRFTDSRECVWCE-UHFFFAOYSA-N 0 1 434.613 4.555 20 0 IJADMN Cc1nc(CN2CCCC23CCN(c2ncnc4[nH]c5cc(F)ccc5c42)CC3)cs1 ZINC001164702022 719817272 /nfs/dbraw/zinc/81/72/72/719817272.db2.gz QLVSJISLFXZOCO-UHFFFAOYSA-N 0 1 436.560 4.650 20 0 IJADMN Clc1ccccc1Oc1nc(Cl)ncc1N1CC[C@@H]2[C@H]1CCN2Cc1cccnc1 ZINC001164726266 720477531 /nfs/dbraw/zinc/47/75/31/720477531.db2.gz KYQAVNZZYXTPQY-QZTJIDSGSA-N 0 1 442.350 4.824 20 0 IJADMN CSc1ccc(Oc2cc(N3CCn4c(CN(C)C(C)C)cnc4[C@H]3C)ncn2)cc1 ZINC001164857241 720991198 /nfs/dbraw/zinc/99/11/98/720991198.db2.gz FDOJNIMDMCSCBZ-QGZVFWFLSA-N 0 1 438.601 4.609 20 0 IJADMN Cc1noc(C)c1CN1CCOC[C@@]2(CCCN(c3nccc4ccc(Cl)cc43)C2)C1 ZINC001164779038 721344671 /nfs/dbraw/zinc/34/46/71/721344671.db2.gz PFTXHXQYJRPIMX-DEOSSOPVSA-N 0 1 440.975 4.612 20 0 IJADMN Cc1noc(C)c1CN1CCOC[C@]2(CCCN(c3nccc4ccc(Cl)cc43)C2)C1 ZINC001164779039 721345335 /nfs/dbraw/zinc/34/53/35/721345335.db2.gz PFTXHXQYJRPIMX-XMMPIXPASA-N 0 1 440.975 4.612 20 0 IJADMN Cc1noc(C)c1CN1CCOC[C@]2(CCCN(c3ccc4ccc(Cl)cc4n3)C2)C1 ZINC001164780690 721357313 /nfs/dbraw/zinc/35/73/13/721357313.db2.gz GMXWGTKEGKDBAZ-XMMPIXPASA-N 0 1 440.975 4.612 20 0 IJADMN Cc1cc(Cl)ncc1C(F)(F)N1CCC(F)(F)[C@]2(CCN(Cc3ccccn3)C2)C1 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