smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N=C(N)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(N)=[NH2+])cc3)cc2)cc1 ZINC000004707217 556007266 /nfs/dbraw/zinc/00/72/66/556007266.db2.gz YZUBZTSXZYJCGN-UHFFFAOYSA-N 1 3 430.472 2.802 40 0 IFABHO CCN1CC[C@@]2(CN(Cc3cccnc3)CC23CC[NH+](CC2CCOCC2)CC3)C1=O ZINC000096036483 557163490 /nfs/dbraw/zinc/16/34/90/557163490.db2.gz URYBJFSPBHKFKM-RUZDIDTESA-N 1 3 426.605 2.645 40 0 IFABHO C[N@@H+]1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1C1CCN(C(=O)C(C)(C)N)CC1 ZINC000019080883 556695801 /nfs/dbraw/zinc/69/58/01/556695801.db2.gz IWRBDSYVHNRBMV-CRAIPNDOSA-N 1 3 440.510 2.940 40 0 IFABHO C[N@H+]1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1C1CCN(C(=O)C(C)(C)N)CC1 ZINC000019080883 556695804 /nfs/dbraw/zinc/69/58/04/556695804.db2.gz IWRBDSYVHNRBMV-CRAIPNDOSA-N 1 3 440.510 2.940 40 0 IFABHO CNc1nc(C2CC[NH2+]CC2)nc2c1CN(C(=O)[C@@H](Cc1ccccc1)N1CCCC1)CC2 ZINC000019710501 556873688 /nfs/dbraw/zinc/87/36/88/556873688.db2.gz PNLVLRZZDFKPGQ-HSZRJFAPSA-N 1 3 448.615 2.577 40 0 IFABHO CNc1nc(C2CC[NH2+]CC2)nc2c1CN(C(=O)[C@H](Cc1ccccc1)N1CCCC1)CC2 ZINC000019710502 556873699 /nfs/dbraw/zinc/87/36/99/556873699.db2.gz PNLVLRZZDFKPGQ-QHCPKHFHSA-N 1 3 448.615 2.577 40 0 IFABHO Cc1cc(N2CC[C@](O)(CN(C)Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)ncn1 ZINC000585274666 568618378 /nfs/dbraw/zinc/61/83/78/568618378.db2.gz ZGZSXLMLPYWSJH-VWLOTQADSA-N 1 3 439.604 2.723 40 0 IFABHO CC[NH+]1CCN(Cc2ccc([C@@H]3C[C@@H]4[C@H](N3)NCN[C@@H]4N[C@H](C)c3ccccc3)cc2)CC1 ZINC000604940865 568754902 /nfs/dbraw/zinc/75/49/02/568754902.db2.gz FZKTWZZPPTUYSG-GJVZRYLUSA-N 1 3 448.659 2.628 40 0 IFABHO CC(C)NC(=O)[C@H]1C[N@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@@H]2NC(=O)[C@@H](C)N ZINC000019449784 556760768 /nfs/dbraw/zinc/76/07/68/556760768.db2.gz NDFFDCQDPHAPKQ-HRISUVKJSA-N 1 3 448.611 2.780 40 0 IFABHO CC(C)NC(=O)[C@H]1C[N@@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@@H]2NC(=O)[C@@H](C)N ZINC000019449784 556760770 /nfs/dbraw/zinc/76/07/70/556760770.db2.gz NDFFDCQDPHAPKQ-HRISUVKJSA-N 1 3 448.611 2.780 40 0 IFABHO COc1cc(CN(C)C[C@@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCC[NH+](C)C ZINC000585273940 557217969 /nfs/dbraw/zinc/21/79/69/557217969.db2.gz UBFXWDOZAJNEHU-DEOSSOPVSA-N 1 3 446.567 2.633 40 0 IFABHO CC[NH+]1CCN(Cc2ccc([C@@H]3C[C@@H]4[C@@H](N3)NCN[C@@H]4N[C@H](C)c3ccccc3)cc2)CC1 ZINC000604940867 568754895 /nfs/dbraw/zinc/75/48/95/568754895.db2.gz FZKTWZZPPTUYSG-KPZQWKJOSA-N 1 3 448.659 2.628 40 0 IFABHO CC[NH+](CC)CCN1c2ccccc2C(=O)N[C@@]2(C)CN(Cc3ccccc3)C[C@H]2C1=O ZINC000012231854 520665984 /nfs/dbraw/zinc/66/59/84/520665984.db2.gz OOOXJHDYUVPSNZ-NVQXNPDNSA-N 1 3 434.584 2.996 40 0 IFABHO C[N@@H+]1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1C1CCN(C(=O)C(C)(C)N)CC1 ZINC000019080881 556695910 /nfs/dbraw/zinc/69/59/10/556695910.db2.gz IWRBDSYVHNRBMV-MAUKXSAKSA-N 1 3 440.510 2.940 40 0 IFABHO C[N@H+]1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1C1CCN(C(=O)C(C)(C)N)CC1 ZINC000019080881 556695911 /nfs/dbraw/zinc/69/59/11/556695911.db2.gz IWRBDSYVHNRBMV-MAUKXSAKSA-N 1 3 440.510 2.940 40 0 IFABHO CC[NH+](CC)CCCNC(=S)N(CCN(C)C)Cc1cc2cccc(C)c2[nH]c1=O ZINC000004133481 556819524 /nfs/dbraw/zinc/81/95/24/556819524.db2.gz GMXOETPBEOHVLT-UHFFFAOYSA-N 1 3 431.650 2.807 40 0 IFABHO CC[NH+](CC)CCCNC(=S)N(CCN(C)C)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000006193074 557148081 /nfs/dbraw/zinc/14/80/81/557148081.db2.gz PSGSZSQTSMLSQN-UHFFFAOYSA-N 1 3 447.649 2.507 40 0 IFABHO CC[NH+]1CCN(Cc2ccc([C@@H]3C[C@@H]4[C@H](N3)NCN[C@H]4N[C@H](C)c3ccccc3)cc2)CC1 ZINC000604940866 568754795 /nfs/dbraw/zinc/75/47/95/568754795.db2.gz FZKTWZZPPTUYSG-JNRZVTKQSA-N 1 3 448.659 2.628 40 0 IFABHO C[C@H]1CN(c2ccncc2NC(=O)c2cccc(-c3c(F)cccc3F)n2)C[C@@H]([NH3+])[C@@H]1O ZINC000168319342 557189843 /nfs/dbraw/zinc/18/98/43/557189843.db2.gz GNTIXZIMEPMGMD-JWCWZOIMSA-N 1 3 439.466 2.818 40 0 IFABHO CC[NH+]1CCN(Cc2ccc([C@@H]3C[C@H]4[C@@H](N3)NCN[C@H]4N[C@@H](C)c3ccccc3)cc2)CC1 ZINC000521205759 568918215 /nfs/dbraw/zinc/91/82/15/568918215.db2.gz FZKTWZZPPTUYSG-FPAWMJDPSA-N 1 3 448.659 2.628 40 0 IFABHO C[N@@H+]1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@H]1C1CCN(C(=O)C(C)(C)N)CC1 ZINC000036734325 524007390 /nfs/dbraw/zinc/00/73/90/524007390.db2.gz IWRBDSYVHNRBMV-YJBOKZPZSA-N 1 3 440.510 2.940 40 0 IFABHO C[N@H+]1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@H]1C1CCN(C(=O)C(C)(C)N)CC1 ZINC000036734325 524007393 /nfs/dbraw/zinc/00/73/93/524007393.db2.gz IWRBDSYVHNRBMV-YJBOKZPZSA-N 1 3 440.510 2.940 40 0 IFABHO CNC(=O)c1cnn([C@H]2CCCN(Cc3ccccc3OCC[NH+]3CCCC3)CC2)c1 ZINC000257262744 568694481 /nfs/dbraw/zinc/69/44/81/568694481.db2.gz LMQWWZWLILPCOF-QFIPXVFZSA-N 1 3 425.577 2.945 40 0 IFABHO CNC(=O)c1cnn([C@@H]2CCCN(Cc3ccccc3OCC[NH+]3CCCC3)CC2)c1 ZINC000257262743 568694489 /nfs/dbraw/zinc/69/44/89/568694489.db2.gz LMQWWZWLILPCOF-JOCHJYFZSA-N 1 3 425.577 2.945 40 0 IFABHO O[C@@]1(CNCc2cccc(OCC[NH+]3CCCCC3)c2)CCN(c2ccc(F)cn2)C1 ZINC000585273455 557215872 /nfs/dbraw/zinc/21/58/72/557215872.db2.gz PQCLHPQDJPXOKR-XMMPIXPASA-N 1 3 428.552 2.816 40 0 IFABHO CC[NH+]1CCN(Cc2ccc([C@@H]3C[C@@H]4[C@@H](N3)NCN[C@H]4N[C@H](C)c3ccccc3)cc2)CC1 ZINC000604940868 568754768 /nfs/dbraw/zinc/75/47/68/568754768.db2.gz FZKTWZZPPTUYSG-LUNJLAKLSA-N 1 3 448.659 2.628 40 0 IFABHO COc1cc(CN2CC[C@](O)(CN3CCC(F)(F)CC3)C2)ccc1OCCC[NH+](C)C ZINC000585273020 557215399 /nfs/dbraw/zinc/21/53/99/557215399.db2.gz OMJANFOCBDBHBW-QFIPXVFZSA-N 1 3 441.563 2.694 40 0 IFABHO CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@@H]2NC(=O)[C@H](C)N ZINC000247997798 569206777 /nfs/dbraw/zinc/20/67/77/569206777.db2.gz NDFFDCQDPHAPKQ-HVLXEHQLSA-N 1 3 448.611 2.780 40 0 IFABHO CC(C)NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@@H]2NC(=O)[C@H](C)N ZINC000247997798 569206778 /nfs/dbraw/zinc/20/67/78/569206778.db2.gz NDFFDCQDPHAPKQ-HVLXEHQLSA-N 1 3 448.611 2.780 40 0 IFABHO CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@@H]2NC(=O)[C@@H](C)N ZINC000019449782 556760853 /nfs/dbraw/zinc/76/08/53/556760853.db2.gz NDFFDCQDPHAPKQ-LWIMQRDRSA-N 1 3 448.611 2.780 40 0 IFABHO CC(C)NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@@H]2NC(=O)[C@@H](C)N ZINC000019449782 556760856 /nfs/dbraw/zinc/76/08/56/556760856.db2.gz NDFFDCQDPHAPKQ-LWIMQRDRSA-N 1 3 448.611 2.780 40 0 IFABHO CCN1CC[C@]2(CN(Cc3cccnc3)CC23CC[NH+](CC2CCOCC2)CC3)C1=O ZINC000096036482 557163501 /nfs/dbraw/zinc/16/35/01/557163501.db2.gz URYBJFSPBHKFKM-VWLOTQADSA-N 1 3 426.605 2.645 40 0 IFABHO CC[NH+]1CCN(Cc2ccc([C@@H]3C[C@H]4[C@H](N3)NCN[C@H]4N[C@H](C)c3ccccc3)cc2)CC1 ZINC000521205760 568918267 /nfs/dbraw/zinc/91/82/67/568918267.db2.gz FZKTWZZPPTUYSG-GZCVLSHOSA-N 1 3 448.659 2.628 40 0 IFABHO CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@H]2NC(=O)[C@H](C)N ZINC000247997792 569206784 /nfs/dbraw/zinc/20/67/84/569206784.db2.gz NDFFDCQDPHAPKQ-DUDMDALESA-N 1 3 448.611 2.780 40 0 IFABHO CC(C)NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@H]2NC(=O)[C@H](C)N ZINC000247997792 569206785 /nfs/dbraw/zinc/20/67/85/569206785.db2.gz NDFFDCQDPHAPKQ-DUDMDALESA-N 1 3 448.611 2.780 40 0 IFABHO COc1ccc(OC[C@H](O)CN(C)Cc2ccc(OCCC[NH+](C)C)c(OC)c2)cc1 ZINC000585270842 568617648 /nfs/dbraw/zinc/61/76/48/568617648.db2.gz BOLUCVIPBCXJHF-HXUWFJFHSA-N 1 3 432.561 2.906 40 0 IFABHO CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@H]2NC(=O)[C@@H](C)N ZINC000247997803 569206830 /nfs/dbraw/zinc/20/68/30/569206830.db2.gz NDFFDCQDPHAPKQ-LZCPXLSCSA-N 1 3 448.611 2.780 40 0 IFABHO CC(C)NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@H]2NC(=O)[C@@H](C)N ZINC000247997803 569206831 /nfs/dbraw/zinc/20/68/31/569206831.db2.gz NDFFDCQDPHAPKQ-LZCPXLSCSA-N 1 3 448.611 2.780 40 0 IFABHO CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@@H]2NC(=O)[C@@H](C)N ZINC000247997807 569206773 /nfs/dbraw/zinc/20/67/73/569206773.db2.gz NDFFDCQDPHAPKQ-ZGVKLFSVSA-N 1 3 448.611 2.780 40 0 IFABHO CC(C)NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@@H]2NC(=O)[C@@H](C)N ZINC000247997807 569206774 /nfs/dbraw/zinc/20/67/74/569206774.db2.gz NDFFDCQDPHAPKQ-ZGVKLFSVSA-N 1 3 448.611 2.780 40 0 IFABHO C[C@]12C[N@H+](Cc3ccccc3)C[C@H]1C(=O)N(CCN1CCCC1)c1ccccc1C(=O)N2 ZINC000012231867 525352857 /nfs/dbraw/zinc/35/28/57/525352857.db2.gz ITBOWPWXOCJLHP-NVQXNPDNSA-N 1 3 432.568 2.750 40 0 IFABHO C[C@]12C[N@@H+](Cc3ccccc3)C[C@H]1C(=O)N(CCN1CCCC1)c1ccccc1C(=O)N2 ZINC000012231867 525352867 /nfs/dbraw/zinc/35/28/67/525352867.db2.gz ITBOWPWXOCJLHP-NVQXNPDNSA-N 1 3 432.568 2.750 40 0 IFABHO CNc1nc(C2CCN(C(=O)[C@H](c3ccccc3)[NH+]3CCCC3)CC2)nc2c1CCNC2 ZINC000072372412 556942478 /nfs/dbraw/zinc/94/24/78/556942478.db2.gz AHYPVPZRPDKHHO-QFIPXVFZSA-N 1 3 434.588 2.707 40 0 IFABHO COc1cc(CN2CC[C@@](O)(CN3CCC(F)(F)CC3)C2)ccc1OCCC[NH+](C)C ZINC000585273015 557215340 /nfs/dbraw/zinc/21/53/40/557215340.db2.gz OMJANFOCBDBHBW-JOCHJYFZSA-N 1 3 441.563 2.694 40 0 IFABHO O[C@]1(CNCc2cccc(OCC[NH+]3CCCCC3)c2)CCN(c2ccc(F)cn2)C1 ZINC000585273182 557215537 /nfs/dbraw/zinc/21/55/37/557215537.db2.gz PQCLHPQDJPXOKR-DEOSSOPVSA-N 1 3 428.552 2.816 40 0 IFABHO COc1ccc(OC[C@@H](O)CN(C)Cc2ccc(OCCC[NH+](C)C)c(OC)c2)cc1 ZINC000585270834 568617803 /nfs/dbraw/zinc/61/78/03/568617803.db2.gz BOLUCVIPBCXJHF-FQEVSTJZSA-N 1 3 432.561 2.906 40 0 IFABHO COc1cccc(OC[C@@H](O)CN(C)Cc2ccc(OCCC[NH+](C)C)c(OC)c2)c1 ZINC000585274439 568618745 /nfs/dbraw/zinc/61/87/45/568618745.db2.gz WPGUPHUVUHAAKO-FQEVSTJZSA-N 1 3 432.561 2.906 40 0 IFABHO C[N@@H+]1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@H]1C1CCN(C(=O)C(C)(C)N)CC1 ZINC000036734327 524020875 /nfs/dbraw/zinc/02/08/75/524020875.db2.gz IWRBDSYVHNRBMV-QAPCUYQASA-N 1 3 440.510 2.940 40 0 IFABHO C[N@H+]1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@H]1C1CCN(C(=O)C(C)(C)N)CC1 ZINC000036734327 524020880 /nfs/dbraw/zinc/02/08/80/524020880.db2.gz IWRBDSYVHNRBMV-QAPCUYQASA-N 1 3 440.510 2.940 40 0 IFABHO CC[NH+](CC)CCCNC(=S)N(CCN(C)C)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000004133460 556819543 /nfs/dbraw/zinc/81/95/43/556819543.db2.gz QQXYZWDHPPVXCX-UHFFFAOYSA-N 1 3 431.650 2.807 40 0 IFABHO CNc1nc(C2CCN(C(=O)[C@@H](c3ccccc3)[NH+]3CCCC3)CC2)nc2c1CCNC2 ZINC000072372411 556942600 /nfs/dbraw/zinc/94/26/00/556942600.db2.gz AHYPVPZRPDKHHO-JOCHJYFZSA-N 1 3 434.588 2.707 40 0 IFABHO CN(C)[C@@H]1CCN(C(=O)c2ncn3c2nccc3C2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000096155699 557180019 /nfs/dbraw/zinc/18/00/19/557180019.db2.gz MXINIOJZZDKPLW-OAQYLSRUSA-N 1 3 432.572 2.885 40 0 IFABHO CC(=O)N[C@]12CN(CC3(O)CCN(c4ccccc4)CC3)[C@H](c3ccccc3)[C@H]1CC[NH2+]C2 ZINC000585262103 557200476 /nfs/dbraw/zinc/20/04/76/557200476.db2.gz RSWMLRKWGMJWBQ-RGSZASNESA-N 1 3 448.611 2.559 40 0 IFABHO COc1cc(CN(C)C[C@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCC[NH+](C)C ZINC000585273943 557217886 /nfs/dbraw/zinc/21/78/86/557217886.db2.gz UBFXWDOZAJNEHU-XMMPIXPASA-N 1 3 446.567 2.633 40 0 IFABHO COc1cccc(OC[C@H](O)CN(C)Cc2ccc(OCCC[NH+](C)C)c(OC)c2)c1 ZINC000585274440 568618485 /nfs/dbraw/zinc/61/84/85/568618485.db2.gz WPGUPHUVUHAAKO-HXUWFJFHSA-N 1 3 432.561 2.906 40 0 IFABHO C[NH+](C)CCn1ccc(-c2nc(C(=O)N3CCN(c4ccncc4)CC3)c3ccccn32)c1 ZINC000306138966 568770927 /nfs/dbraw/zinc/77/09/27/568770927.db2.gz SLWXBQZLOCQGMV-UHFFFAOYSA-N 1 3 443.555 2.722 40 0 IFABHO CN1CCC(NC(=O)[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2ccnc(N3CCCC3)n2)CC1 ZINC000019588186 556824046 /nfs/dbraw/zinc/82/40/46/556824046.db2.gz ZRKTYNFNTXRVGZ-GOTSBHOMSA-N 1 3 448.615 2.503 40 0 IFABHO CN1CCC(NC(=O)[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2ccnc(N3CCCC3)n2)CC1 ZINC000019588186 556824048 /nfs/dbraw/zinc/82/40/48/556824048.db2.gz ZRKTYNFNTXRVGZ-GOTSBHOMSA-N 1 3 448.615 2.503 40 0 IFABHO CN(C)[C@H]1CCN(C(=O)c2ncn3c2nccc3C2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000096155700 557180197 /nfs/dbraw/zinc/18/01/97/557180197.db2.gz MXINIOJZZDKPLW-NRFANRHFSA-N 1 3 432.572 2.885 40 0 IFABHO Cc1cc(N2CC[C@@](O)(CN(C)Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)ncn1 ZINC000585274656 568618444 /nfs/dbraw/zinc/61/84/44/568618444.db2.gz ZGZSXLMLPYWSJH-RUZDIDTESA-N 1 3 439.604 2.723 40 0 IFABHO CC[NH+]1CCN(Cc2ccc([C@@H]3C[C@H]4[C@H](N3)NCN[C@H]4N[C@@H](C)c3ccccc3)cc2)CC1 ZINC000521205761 568918155 /nfs/dbraw/zinc/91/81/55/568918155.db2.gz FZKTWZZPPTUYSG-JHCHRPGFSA-N 1 3 448.659 2.628 40 0 IFABHO CC[NH+]1CCN(Cc2ccc([C@@H]3C[C@H]4[C@@H](N3)NCN[C@H]4N[C@H](C)c3ccccc3)cc2)CC1 ZINC000521205746 568918242 /nfs/dbraw/zinc/91/82/42/568918242.db2.gz FZKTWZZPPTUYSG-BXFNDPPGSA-N 1 3 448.659 2.628 40 0 IFABHO