smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(N)=[NH2+])cc3)cc2)cc1 ZINC000004707217 556007263 /nfs/dbraw/zinc/00/72/63/556007263.db2.gz YZUBZTSXZYJCGN-UHFFFAOYSA-N 2 0 430.472 2.802 40 0 IFABRP CNc1cc([C@H]2CCC[NH2+]C2)nc(CN(C)C(=O)C[NH+]2CCC(c3ccccc3)CC2)n1 ZINC000019709987 556871823 /nfs/dbraw/zinc/87/18/23/556871823.db2.gz GRYXHIASANSUTQ-NRFANRHFSA-N 2 0 436.604 2.823 40 0 IFABRP CCN1CC[C@@]2(C[N@H+](Cc3cccnc3)CC23CC[NH+](CC2CCOCC2)CC3)C1=O ZINC000096036483 557163484 /nfs/dbraw/zinc/16/34/84/557163484.db2.gz URYBJFSPBHKFKM-RUZDIDTESA-N 2 0 426.605 2.645 40 0 IFABRP Cc1cccc(C[N@@H+]2CC[C@@H]3Oc4ccccc4S(=O)(=O)N(CC[NH+](C)C)[C@H]3CC2)c1 ZINC000096145916 557176050 /nfs/dbraw/zinc/17/60/50/557176050.db2.gz WAFCDMAVHPILJJ-VXKWHMMOSA-N 2 0 443.613 2.973 40 0 IFABRP C[NH+](C)CCOc1cccc(C[N@@H+]2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)c1 ZINC000585283037 557222306 /nfs/dbraw/zinc/22/23/06/557222306.db2.gz OVMBHSYFBNEJQG-GOTSBHOMSA-N 2 0 434.964 2.657 40 0 IFABRP COc1cccc(C[N@@H+]2CCC[C@@H](N3C(=O)NC4(CC[NH+](CC(C)C)CC4)C3=O)C2)c1 ZINC000019699736 569230711 /nfs/dbraw/zinc/23/07/11/569230711.db2.gz FBDXXVCLTIQKEL-HXUWFJFHSA-N 2 0 428.577 2.906 40 0 IFABRP COc1cccc(C[N@@H+]2CCC[C@H](N3C(=O)NC4(CC[NH+](CC(C)C)CC4)C3=O)C2)c1 ZINC000019699737 569230754 /nfs/dbraw/zinc/23/07/54/569230754.db2.gz FBDXXVCLTIQKEL-FQEVSTJZSA-N 2 0 428.577 2.906 40 0 IFABRP C[N@@H+]1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1C1CCN(C(=O)C(C)(C)[NH3+])CC1 ZINC000019080883 556695797 /nfs/dbraw/zinc/69/57/97/556695797.db2.gz IWRBDSYVHNRBMV-CRAIPNDOSA-N 2 0 440.510 2.940 40 0 IFABRP O=C(CC[NH+]1CCCCC1)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCOCC2)CC1 ZINC000257201743 556700885 /nfs/dbraw/zinc/70/08/85/556700885.db2.gz AIWJHHUIAVKWMN-KYPHJKQUSA-N 2 0 443.632 2.552 40 0 IFABRP CN(C)c1ncc(C[NH+]2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019587765 556824095 /nfs/dbraw/zinc/82/40/95/556824095.db2.gz ULLRGPLSFQEWMZ-DENIHFKCSA-N 2 0 440.567 2.853 40 0 IFABRP CNc1nc(C2CC[NH2+]CC2)nc2c1CN(C(=O)[C@@H](Cc1ccccc1)[NH+]1CCCC1)CC2 ZINC000019710501 556873684 /nfs/dbraw/zinc/87/36/84/556873684.db2.gz PNLVLRZZDFKPGQ-HSZRJFAPSA-N 2 0 448.615 2.577 40 0 IFABRP CNc1nc(C2CC[NH2+]CC2)nc2c1CN(C(=O)[C@H](Cc1ccccc1)[NH+]1CCCC1)CC2 ZINC000019710502 556873696 /nfs/dbraw/zinc/87/36/96/556873696.db2.gz PNLVLRZZDFKPGQ-QHCPKHFHSA-N 2 0 448.615 2.577 40 0 IFABRP CC[NH+](CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)NCCC[NH+](C)C ZINC000006193348 557148372 /nfs/dbraw/zinc/14/83/72/557148372.db2.gz AGASCIHZUGHTEY-UHFFFAOYSA-N 2 0 447.649 2.507 40 0 IFABRP CC[NH+](CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NCCC[NH+](C)C ZINC000006193462 557148398 /nfs/dbraw/zinc/14/83/98/557148398.db2.gz AGFXKNLMOIXYHF-UHFFFAOYSA-N 2 0 447.649 2.507 40 0 IFABRP Cc1cc(N2CC[C@](O)(C[N@H+](C)Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)ncn1 ZINC000585274666 568618365 /nfs/dbraw/zinc/61/83/65/568618365.db2.gz ZGZSXLMLPYWSJH-VWLOTQADSA-N 2 0 439.604 2.723 40 0 IFABRP CN(C)c1cc(CN(C)C(=O)C[NH+]2CCC(c3ccccc3)CC2)nc([C@H]2CCC[NH2+]2)n1 ZINC000019709804 569234793 /nfs/dbraw/zinc/23/47/93/569234793.db2.gz CIZCFZZCZRBPTO-JOCHJYFZSA-N 2 0 436.604 2.805 40 0 IFABRP O=C(CCCCC(=O)Nc1ccc(C2=[NH+]CCN2)cc1)Nc1ccc(C2=[NH+]CCN2)cc1 ZINC000001668426 555708964 /nfs/dbraw/zinc/70/89/64/555708964.db2.gz MGADZHQOTSBJLG-UHFFFAOYSA-N 2 0 432.528 2.524 40 0 IFABRP NC(=[NH2+])Nc1ccc(C(=O)Oc2ccc(OC(=O)c3cccc(NC(N)=[NH2+])c3)cc2)cc1 ZINC000001730021 555711188 /nfs/dbraw/zinc/71/11/88/555711188.db2.gz BGQPHWXZJKZDBP-UHFFFAOYSA-N 2 0 432.440 2.736 40 0 IFABRP CC(C)NC(=O)[C@H]1C[N@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@@H]2NC(=O)[C@@H](C)[NH3+] ZINC000019449784 556760761 /nfs/dbraw/zinc/76/07/61/556760761.db2.gz NDFFDCQDPHAPKQ-HRISUVKJSA-N 2 0 448.611 2.780 40 0 IFABRP Cc1ccc(C[N@@H+]2CC[C@@H]3Oc4ccccc4S(=O)(=O)N(CC[NH+](C)C)[C@H]3CC2)cc1 ZINC000096145917 557176074 /nfs/dbraw/zinc/17/60/74/557176074.db2.gz AXVYRRAEIGHYHL-VXKWHMMOSA-N 2 0 443.613 2.973 40 0 IFABRP COc1cc(C[N@H+](C)C[C@@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCC[NH+](C)C ZINC000585273940 557217956 /nfs/dbraw/zinc/21/79/56/557217956.db2.gz UBFXWDOZAJNEHU-DEOSSOPVSA-N 2 0 446.567 2.633 40 0 IFABRP O[C@@]1(COc2cccc(F)c2)COCCN(Cc2cccc(OCC[NH+]3CCCC3)c2)C1 ZINC000585280662 557220374 /nfs/dbraw/zinc/22/03/74/557220374.db2.gz QTAHTOLUGBPSCF-RUZDIDTESA-N 2 0 444.547 2.943 40 0 IFABRP Cc1cccc(OC[C@@]2(O)C[N@H+](Cc3ccc(OCC[NH+]4CCCC4)cc3)CC[C@@H]2O)c1 ZINC000585282043 557221163 /nfs/dbraw/zinc/22/11/63/557221163.db2.gz WSHYEQCTLVVOMV-UIOOFZCWSA-N 2 0 440.584 2.846 40 0 IFABRP Cc1cccc(OC[C@@]2(O)C[N@H+](Cc3cccc(OCC[NH+]4CCCC4)c3)CC[C@@H]2O)c1 ZINC000585284137 557222093 /nfs/dbraw/zinc/22/20/93/557222093.db2.gz VDYMFSUQMHLYLO-UIOOFZCWSA-N 2 0 440.584 2.846 40 0 IFABRP c1cn2cc(C[C@@H]3COCC[N@@H+](Cc4ccccc4OCC[NH+]4CCCC4)C3)ncc2n1 ZINC000257235108 568681685 /nfs/dbraw/zinc/68/16/85/568681685.db2.gz GWLWGMZXELGDNM-NRFANRHFSA-N 2 0 435.572 2.895 40 0 IFABRP [NH3+]CC1(C[NH3+])[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218238727 568740911 /nfs/dbraw/zinc/74/09/11/568740911.db2.gz DTWOKSAOLIYTED-HOTGVXAUSA-N 2 0 429.767 2.946 40 0 IFABRP CC[NH+](CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@H+](Cc3ccccc3)C[C@H]2C1=O ZINC000012231854 520665964 /nfs/dbraw/zinc/66/59/64/520665964.db2.gz OOOXJHDYUVPSNZ-NVQXNPDNSA-N 2 0 434.584 2.996 40 0 IFABRP O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[N@@H+]1CCc2ccccc2C1)c1ccccc1 ZINC000012602421 527228177 /nfs/dbraw/zinc/22/81/77/527228177.db2.gz BDKNSLQPJUNAMT-ACIOBRDBSA-N 2 0 425.598 2.734 40 0 biogenic,in-vitro IFABRP CC(C)[NH2+]C[C@H](O)COc1ccc(Cc2ccc(OC[C@@H](O)C[NH2+]C(C)C)cc2)cc1 ZINC000045335185 556686332 /nfs/dbraw/zinc/68/63/32/556686332.db2.gz MNVJIHMQUQYNOM-GOTSBHOMSA-N 2 0 430.589 2.753 40 0 in-vitro IFABRP C[N@@H+]1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1C1CCN(C(=O)C(C)(C)[NH3+])CC1 ZINC000019080881 556695903 /nfs/dbraw/zinc/69/59/03/556695903.db2.gz IWRBDSYVHNRBMV-MAUKXSAKSA-N 2 0 440.510 2.940 40 0 IFABRP CC[NH+](CC)CCCNC(=S)N(CC[NH+](C)C)Cc1cc2cccc(C)c2[nH]c1=O ZINC000004133481 556819518 /nfs/dbraw/zinc/81/95/18/556819518.db2.gz GMXOETPBEOHVLT-UHFFFAOYSA-N 2 0 431.650 2.807 40 0 IFABRP CC[NH+](CC)CCCNC(=S)N(CC[NH+](C)C)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000006193074 557148076 /nfs/dbraw/zinc/14/80/76/557148076.db2.gz PSGSZSQTSMLSQN-UHFFFAOYSA-N 2 0 447.649 2.507 40 0 IFABRP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1C1CC[NH+](Cc2ccncc2)CC1 ZINC000019699309 569230408 /nfs/dbraw/zinc/23/04/08/569230408.db2.gz NAVFXKZCSLIRAY-UHFFFAOYSA-N 2 0 447.583 2.675 40 0 IFABRP CNc1nc(C2CC[NH2+]CC2)nc2c1CCN(C(=O)CC1=CC(C)(C)[NH2+]C(C)(C)C1)C2 ZINC000019710921 569327549 /nfs/dbraw/zinc/32/75/49/569327549.db2.gz YLSXHWZSLJJFDT-UHFFFAOYSA-N 2 0 426.609 2.737 40 0 IFABRP CC[NH+](CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@H+](Cc3cccc(C)n3)C[C@H]2C1=O ZINC000019526397 556784566 /nfs/dbraw/zinc/78/45/66/556784566.db2.gz AOZOHLMEUXPGAE-NVQXNPDNSA-N 2 0 449.599 2.699 40 0 IFABRP CN(C)c1ncc(C[NH+]2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019587767 569227279 /nfs/dbraw/zinc/22/72/79/569227279.db2.gz ULLRGPLSFQEWMZ-UGKGYDQZSA-N 2 0 440.567 2.853 40 0 IFABRP C[N@@H+]1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@H]1C1CCN(C(=O)C(C)(C)[NH3+])CC1 ZINC000036734325 524007380 /nfs/dbraw/zinc/00/73/80/524007380.db2.gz IWRBDSYVHNRBMV-YJBOKZPZSA-N 2 0 440.510 2.940 40 0 IFABRP CC[NH+](CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)NCCC[NH+](C)C ZINC000004133736 556819514 /nfs/dbraw/zinc/81/95/14/556819514.db2.gz PEHXFVQXVOSSNM-UHFFFAOYSA-N 2 0 431.650 2.807 40 0 IFABRP Cc1ccccc1C[N@@H+]1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC[NH+](C)C)[C@H]2CC1 ZINC000096145915 557176010 /nfs/dbraw/zinc/17/60/10/557176010.db2.gz BNNYFCNWSCUUCD-VXKWHMMOSA-N 2 0 443.613 2.973 40 0 IFABRP CNC(=O)c1cnn([C@H]2CCC[N@H+](Cc3ccccc3OCC[NH+]3CCCC3)CC2)c1 ZINC000257262744 568694479 /nfs/dbraw/zinc/69/44/79/568694479.db2.gz LMQWWZWLILPCOF-QFIPXVFZSA-N 2 0 425.577 2.945 40 0 IFABRP CNC(=O)c1cnn([C@@H]2CCC[N@H+](Cc3ccccc3OCC[NH+]3CCCC3)CC2)c1 ZINC000257262743 568694487 /nfs/dbraw/zinc/69/44/87/568694487.db2.gz LMQWWZWLILPCOF-JOCHJYFZSA-N 2 0 425.577 2.945 40 0 IFABRP [NH3+]CC1(C[NH3+])[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000218238782 568740980 /nfs/dbraw/zinc/74/09/80/568740980.db2.gz DTWOKSAOLIYTED-HZPDHXFCSA-N 2 0 429.767 2.946 40 0 IFABRP [NH3+]CC1(C[NH3+])[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218238846 568741059 /nfs/dbraw/zinc/74/10/59/568741059.db2.gz DTWOKSAOLIYTED-JKSUJKDBSA-N 2 0 429.767 2.946 40 0 IFABRP COc1ccc(C[NH+]2CCC(N3C(=O)NC4(CC[NH+](CC(C)C)CC4)C3=O)CC2)cc1 ZINC000019701369 569231403 /nfs/dbraw/zinc/23/14/03/569231403.db2.gz NHFCKEDHVSNKLB-UHFFFAOYSA-N 2 0 428.577 2.702 40 0 IFABRP CNc1ncc(C[NH+]2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019592379 556828562 /nfs/dbraw/zinc/82/85/62/556828562.db2.gz RWMPBYOBDQZTDK-GHTZIAJQSA-N 2 0 426.540 2.828 40 0 IFABRP O[C@@]1(C[NH2+]Cc2cccc(OCC[NH+]3CCCCC3)c2)CCN(c2ccc(F)cn2)C1 ZINC000585273455 557215870 /nfs/dbraw/zinc/21/58/70/557215870.db2.gz PQCLHPQDJPXOKR-XMMPIXPASA-N 2 0 428.552 2.816 40 0 IFABRP CNC(=[NH2+])c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=[NH2+])NC)cc3)c(N)c2)cc1 ZINC000004821858 556013350 /nfs/dbraw/zinc/01/33/50/556013350.db2.gz ZWYFJHVUYCSVJQ-UHFFFAOYSA-N 2 0 443.511 2.863 40 0 IFABRP CNc1ncc(C[NH+]2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019592376 556828568 /nfs/dbraw/zinc/82/85/68/556828568.db2.gz RWMPBYOBDQZTDK-NQIIRXRSSA-N 2 0 426.540 2.828 40 0 IFABRP COc1cc(CN2CC[C@](O)(C[NH+]3CCC(F)(F)CC3)C2)ccc1OCCC[NH+](C)C ZINC000585273020 557215376 /nfs/dbraw/zinc/21/53/76/557215376.db2.gz OMJANFOCBDBHBW-QFIPXVFZSA-N 2 0 441.563 2.694 40 0 IFABRP c1cn2cc(C[C@H]3COCC[N@@H+](Cc4ccccc4OCC[NH+]4CCCC4)C3)ncc2n1 ZINC000257235109 568681642 /nfs/dbraw/zinc/68/16/42/568681642.db2.gz GWLWGMZXELGDNM-OAQYLSRUSA-N 2 0 435.572 2.895 40 0 IFABRP CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@@H]2NC(=O)[C@H](C)[NH3+] ZINC000247997798 569206775 /nfs/dbraw/zinc/20/67/75/569206775.db2.gz NDFFDCQDPHAPKQ-HVLXEHQLSA-N 2 0 448.611 2.780 40 0 IFABRP CC(C)[NH2+]C[C@@H](O)COc1ccc(Cc2ccc(OC[C@@H](O)C[NH2+]C(C)C)cc2)cc1 ZINC000045335180 556686384 /nfs/dbraw/zinc/68/63/84/556686384.db2.gz MNVJIHMQUQYNOM-ZRZAMGCNSA-N 2 0 430.589 2.753 40 0 in-vitro IFABRP CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@@H]2NC(=O)[C@@H](C)[NH3+] ZINC000019449782 556760846 /nfs/dbraw/zinc/76/08/46/556760846.db2.gz NDFFDCQDPHAPKQ-LWIMQRDRSA-N 2 0 448.611 2.780 40 0 IFABRP O[C@]1(COc2cccc(F)c2)COCCN(Cc2cccc(OCC[NH+]3CCCC3)c2)C1 ZINC000585280664 557220330 /nfs/dbraw/zinc/22/03/30/557220330.db2.gz QTAHTOLUGBPSCF-VWLOTQADSA-N 2 0 444.547 2.943 40 0 IFABRP C[NH+](C)CCOc1ccc(C[N@@H+]2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)cc1 ZINC000585281953 557220778 /nfs/dbraw/zinc/22/07/78/557220778.db2.gz VNAZRVYXPHCRKI-GOTSBHOMSA-N 2 0 434.964 2.657 40 0 IFABRP O[C@H]1CC[N@H+](Cc2ccc(OCC[NH+]3CCCC3)cc2)C[C@]1(O)COc1cccc(F)c1 ZINC000585284210 557223801 /nfs/dbraw/zinc/22/38/01/557223801.db2.gz VTGBOJQCJLRMIN-DQEYMECFSA-N 2 0 444.547 2.677 40 0 IFABRP O=C(CC[NH+]1CCCCC1)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H]([NH+]2CCOCC2)CC1 ZINC000257201742 568666170 /nfs/dbraw/zinc/66/61/70/568666170.db2.gz AIWJHHUIAVKWMN-DGWZTRNLSA-N 2 0 443.632 2.552 40 0 IFABRP COc1ccc(C[N@@H+]2CCC[C@@H](N3C(=O)NC4(CC[NH+](CC(C)C)CC4)C3=O)C2)cc1 ZINC000019699760 569230737 /nfs/dbraw/zinc/23/07/37/569230737.db2.gz UDEBDODHKIRRGI-HXUWFJFHSA-N 2 0 428.577 2.906 40 0 IFABRP CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCC[NH+](C)C)Cc2cn(Cc3nccn3C)c3cccc1c23 ZINC000049171760 291341573 /nfs/dbraw/zinc/34/15/73/291341573.db2.gz SMRZFFDLRICOLA-SFTDATJTSA-N 2 0 436.604 2.702 40 0 biogenic,in-vitro IFABRP CNc1ncc(C[NH+]2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019592378 556828552 /nfs/dbraw/zinc/82/85/52/556828552.db2.gz RWMPBYOBDQZTDK-RXVVDRJESA-N 2 0 426.540 2.828 40 0 IFABRP CCN1CC[C@]2(C[N@H+](Cc3cccnc3)CC23CC[NH+](CC2CCOCC2)CC3)C1=O ZINC000096036482 557163495 /nfs/dbraw/zinc/16/34/95/557163495.db2.gz URYBJFSPBHKFKM-VWLOTQADSA-N 2 0 426.605 2.645 40 0 IFABRP O[C@H]1CC[N@H+](Cc2cccc(OCC[NH+]3CCCC3)c2)C[C@]1(O)COc1ccc(F)cc1 ZINC000585283138 557222702 /nfs/dbraw/zinc/22/27/02/557222702.db2.gz QEROLWWMJAAYBZ-DQEYMECFSA-N 2 0 444.547 2.677 40 0 IFABRP CC(C)n1nccc1NC(=O)C[N@@H+]1CCCC[C@H]1C1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000257234653 568681393 /nfs/dbraw/zinc/68/13/93/568681393.db2.gz GUNQTPXKFBVCML-NRFANRHFSA-N 2 0 444.624 2.591 40 0 IFABRP c1cn2nc(C[C@@H]3COCC[N@@H+](Cc4ccccc4OCC[NH+]4CCCC4)C3)ccc2n1 ZINC000257255079 568690886 /nfs/dbraw/zinc/69/08/86/568690886.db2.gz KGACDFFDZQKAPH-NRFANRHFSA-N 2 0 435.572 2.895 40 0 IFABRP [NH3+]CC1(C[NH3+])[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218238644 568741083 /nfs/dbraw/zinc/74/10/83/568741083.db2.gz DTWOKSAOLIYTED-CVEARBPZSA-N 2 0 429.767 2.946 40 0 IFABRP CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@H]2NC(=O)[C@H](C)[NH3+] ZINC000247997792 569206782 /nfs/dbraw/zinc/20/67/82/569206782.db2.gz NDFFDCQDPHAPKQ-DUDMDALESA-N 2 0 448.611 2.780 40 0 IFABRP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1C1CC[NH+](Cc2cccnc2)CC1 ZINC000019699310 569230378 /nfs/dbraw/zinc/23/03/78/569230378.db2.gz QHNJYYHYNWNFPU-UHFFFAOYSA-N 2 0 447.583 2.675 40 0 IFABRP O=C1NC2(CC[NH+](Cc3ccccc3)CC2)C(=O)N1C1CC[NH+](Cc2ccccn2)CC1 ZINC000019699499 569230560 /nfs/dbraw/zinc/23/05/60/569230560.db2.gz ZJDMPSKQRKHSPQ-UHFFFAOYSA-N 2 0 433.556 2.633 40 0 IFABRP CNc1cc([C@@H]2CCC[NH2+]C2)nc(CN(C)C(=O)C[NH+]2CCC(c3ccccc3)CC2)n1 ZINC000019709986 556871641 /nfs/dbraw/zinc/87/16/41/556871641.db2.gz GRYXHIASANSUTQ-OAQYLSRUSA-N 2 0 436.604 2.823 40 0 IFABRP COc1ccc(OC[C@H](O)C[N@H+](C)Cc2ccc(OCCC[NH+](C)C)c(OC)c2)cc1 ZINC000585270842 568617640 /nfs/dbraw/zinc/61/76/40/568617640.db2.gz BOLUCVIPBCXJHF-HXUWFJFHSA-N 2 0 432.561 2.906 40 0 IFABRP CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@H]2NC(=O)[C@@H](C)[NH3+] ZINC000247997803 569206826 /nfs/dbraw/zinc/20/68/26/569206826.db2.gz NDFFDCQDPHAPKQ-LZCPXLSCSA-N 2 0 448.611 2.780 40 0 IFABRP O=C1NC2(CC[NH+](Cc3ccccc3)CC2)C(=O)N1C1CC[NH+](Cc2cccnc2)CC1 ZINC000019699498 569230576 /nfs/dbraw/zinc/23/05/76/569230576.db2.gz WJUOINKEQOOSJV-UHFFFAOYSA-N 2 0 433.556 2.633 40 0 IFABRP COc1cccc(C[NH+]2CCC(N3C(=O)NC4(CC[NH+](CC(C)C)CC4)C3=O)CC2)c1 ZINC000019701368 569231425 /nfs/dbraw/zinc/23/14/25/569231425.db2.gz OUFWNTVOHSTHLZ-UHFFFAOYSA-N 2 0 428.577 2.702 40 0 IFABRP CN(C)c1cc(CN(C)C(=O)C[NH+]2CCC(c3ccccc3)CC2)nc([C@@H]2CCC[NH2+]2)n1 ZINC000019709803 569234802 /nfs/dbraw/zinc/23/48/02/569234802.db2.gz CIZCFZZCZRBPTO-QFIPXVFZSA-N 2 0 436.604 2.805 40 0 IFABRP C[N@@H+]1CCCN(C(=O)c2ncn3c2nccc3C2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000096155688 557180135 /nfs/dbraw/zinc/18/01/35/557180135.db2.gz HIPHFZZLRCZLHT-UHFFFAOYSA-N 2 0 432.572 2.887 40 0 IFABRP CC(C)n1nccc1NC(=O)C[N@@H+]1CCCC[C@@H]1C1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000257234654 568681411 /nfs/dbraw/zinc/68/14/11/568681411.db2.gz GUNQTPXKFBVCML-OAQYLSRUSA-N 2 0 444.624 2.591 40 0 IFABRP CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@@H]2NC(=O)[C@@H](C)[NH3+] ZINC000247997807 569206771 /nfs/dbraw/zinc/20/67/71/569206771.db2.gz NDFFDCQDPHAPKQ-ZGVKLFSVSA-N 2 0 448.611 2.780 40 0 IFABRP O=C1NC2(CC[NH+](Cc3ccccc3)CC2)C(=O)N1C1CC[NH+](Cc2ccncc2)CC1 ZINC000019699497 569230615 /nfs/dbraw/zinc/23/06/15/569230615.db2.gz WXHRZZUVQQXMAN-UHFFFAOYSA-N 2 0 433.556 2.633 40 0 IFABRP C[C@]12C[N@H+](Cc3ccccc3)C[C@H]1C(=O)N(CC[NH+]1CCCC1)c1ccccc1C(=O)N2 ZINC000012231867 525352819 /nfs/dbraw/zinc/35/28/19/525352819.db2.gz ITBOWPWXOCJLHP-NVQXNPDNSA-N 2 0 432.568 2.750 40 0 IFABRP CN(CC[NH+](C)C)C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 ZINC000022926905 556363375 /nfs/dbraw/zinc/36/33/75/556363375.db2.gz BERWMUIAUWHFLU-CMKODMSKSA-N 2 0 426.527 2.639 40 0 biogenic,in-vitro IFABRP CC(C)[NH2+]C[C@@H](O)COc1ccc(Cc2ccc(OC[C@H](O)C[NH2+]C(C)C)cc2)cc1 ZINC000045335183 556686323 /nfs/dbraw/zinc/68/63/23/556686323.db2.gz MNVJIHMQUQYNOM-DHIUTWEWSA-N 2 0 430.589 2.753 40 0 in-vitro IFABRP CNc1ncc(C[NH+]2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019592377 556828578 /nfs/dbraw/zinc/82/85/78/556828578.db2.gz RWMPBYOBDQZTDK-WIYYLYMNSA-N 2 0 426.540 2.828 40 0 IFABRP c1cn2nc(C[C@H]3COCC[N@@H+](Cc4ccccc4OCC[NH+]4CCCC4)C3)ccc2n1 ZINC000257255080 568690911 /nfs/dbraw/zinc/69/09/11/568690911.db2.gz KGACDFFDZQKAPH-OAQYLSRUSA-N 2 0 435.572 2.895 40 0 IFABRP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1C1CC[NH+](Cc2ccccn2)CC1 ZINC000019699311 569230360 /nfs/dbraw/zinc/23/03/60/569230360.db2.gz JOISOFQPVMZKJP-UHFFFAOYSA-N 2 0 447.583 2.675 40 0 IFABRP CNc1nc(C2CCN(C(=O)[C@H](c3ccccc3)[NH+]3CCCC3)CC2)nc2c1CC[NH2+]C2 ZINC000072372412 556942473 /nfs/dbraw/zinc/94/24/73/556942473.db2.gz AHYPVPZRPDKHHO-QFIPXVFZSA-N 2 0 434.588 2.707 40 0 IFABRP COc1cc(CN2CC[C@@](O)(C[NH+]3CCC(F)(F)CC3)C2)ccc1OCCC[NH+](C)C ZINC000585273015 557215310 /nfs/dbraw/zinc/21/53/10/557215310.db2.gz OMJANFOCBDBHBW-JOCHJYFZSA-N 2 0 441.563 2.694 40 0 IFABRP O[C@]1(C[NH2+]Cc2cccc(OCC[NH+]3CCCCC3)c2)CCN(c2ccc(F)cn2)C1 ZINC000585273182 557215535 /nfs/dbraw/zinc/21/55/35/557215535.db2.gz PQCLHPQDJPXOKR-DEOSSOPVSA-N 2 0 428.552 2.816 40 0 IFABRP COc1ccc(OC[C@@H](O)C[N@H+](C)Cc2ccc(OCCC[NH+](C)C)c(OC)c2)cc1 ZINC000585270834 568617799 /nfs/dbraw/zinc/61/77/99/568617799.db2.gz BOLUCVIPBCXJHF-FQEVSTJZSA-N 2 0 432.561 2.906 40 0 IFABRP COc1cccc(OC[C@@H](O)C[N@H+](C)Cc2ccc(OCCC[NH+](C)C)c(OC)c2)c1 ZINC000585274439 568618741 /nfs/dbraw/zinc/61/87/41/568618741.db2.gz WPGUPHUVUHAAKO-FQEVSTJZSA-N 2 0 432.561 2.906 40 0 IFABRP C[N@@H+]1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@H]1C1CCN(C(=O)C(C)(C)[NH3+])CC1 ZINC000036734327 524020871 /nfs/dbraw/zinc/02/08/71/524020871.db2.gz IWRBDSYVHNRBMV-QAPCUYQASA-N 2 0 440.510 2.940 40 0 IFABRP CC[NH+](CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@H+](Cc3ncccc3C)C[C@H]2C1=O ZINC000019526396 556784581 /nfs/dbraw/zinc/78/45/81/556784581.db2.gz AVMXFEUCEYQGQT-LVXARBLLSA-N 2 0 449.599 2.699 40 0 IFABRP CC[NH+](CC)CCCNC(=S)N(CC[NH+](C)C)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000004133460 556819539 /nfs/dbraw/zinc/81/95/39/556819539.db2.gz QQXYZWDHPPVXCX-UHFFFAOYSA-N 2 0 431.650 2.807 40 0 IFABRP CN(C)c1ncc(C[NH+]2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019587769 556824141 /nfs/dbraw/zinc/82/41/41/556824141.db2.gz ULLRGPLSFQEWMZ-SIKLNZKXSA-N 2 0 440.567 2.853 40 0 IFABRP CNc1nc(C2CCN(C(=O)[C@@H](c3ccccc3)[NH+]3CCCC3)CC2)nc2c1CC[NH2+]C2 ZINC000072372411 556942594 /nfs/dbraw/zinc/94/25/94/556942594.db2.gz AHYPVPZRPDKHHO-JOCHJYFZSA-N 2 0 434.588 2.707 40 0 IFABRP C[NH+](C)[C@@H]1CCN(C(=O)c2ncn3c2nccc3C2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000096155699 557180014 /nfs/dbraw/zinc/18/00/14/557180014.db2.gz MXINIOJZZDKPLW-OAQYLSRUSA-N 2 0 432.572 2.885 40 0 IFABRP CC(=O)N[C@]12C[N@H+](CC3(O)CCN(c4ccccc4)CC3)[C@H](c3ccccc3)[C@H]1CC[NH2+]C2 ZINC000585262103 557200458 /nfs/dbraw/zinc/20/04/58/557200458.db2.gz RSWMLRKWGMJWBQ-RGSZASNESA-N 2 0 448.611 2.559 40 0 IFABRP COc1cc(C[N@H+](C)C[C@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCC[NH+](C)C ZINC000585273943 557217874 /nfs/dbraw/zinc/21/78/74/557217874.db2.gz UBFXWDOZAJNEHU-XMMPIXPASA-N 2 0 446.567 2.633 40 0 IFABRP COc1cccc(OC[C@H](O)C[N@H+](C)Cc2ccc(OCCC[NH+](C)C)c(OC)c2)c1 ZINC000585274440 568618481 /nfs/dbraw/zinc/61/84/81/568618481.db2.gz WPGUPHUVUHAAKO-HXUWFJFHSA-N 2 0 432.561 2.906 40 0 IFABRP C[NH+](C)CCn1ccc(-c2nc(C(=O)N3CCN(c4cc[nH+]cc4)CC3)c3ccccn32)c1 ZINC000306138966 568770924 /nfs/dbraw/zinc/77/09/24/568770924.db2.gz SLWXBQZLOCQGMV-UHFFFAOYSA-N 2 0 443.555 2.722 40 0 IFABRP COc1ccc(C[N@@H+]2CCC[C@H](N3C(=O)NC4(CC[NH+](CC(C)C)CC4)C3=O)C2)cc1 ZINC000019699761 569230740 /nfs/dbraw/zinc/23/07/40/569230740.db2.gz UDEBDODHKIRRGI-FQEVSTJZSA-N 2 0 428.577 2.906 40 0 IFABRP C[NH+]1CCC(NC(=O)[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2ccnc(N3CCCC3)n2)CC1 ZINC000019588186 556824041 /nfs/dbraw/zinc/82/40/41/556824041.db2.gz ZRKTYNFNTXRVGZ-GOTSBHOMSA-N 2 0 448.615 2.503 40 0 IFABRP C[NH+](C)[C@H]1CCN(C(=O)c2ncn3c2nccc3C2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000096155700 557180194 /nfs/dbraw/zinc/18/01/94/557180194.db2.gz MXINIOJZZDKPLW-NRFANRHFSA-N 2 0 432.572 2.885 40 0 IFABRP Cc1cc(N2CC[C@@](O)(C[N@H+](C)Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)ncn1 ZINC000585274656 568618440 /nfs/dbraw/zinc/61/84/40/568618440.db2.gz ZGZSXLMLPYWSJH-RUZDIDTESA-N 2 0 439.604 2.723 40 0 IFABRP CN(C)c1ncc(C[NH+]2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019587763 569227229 /nfs/dbraw/zinc/22/72/29/569227229.db2.gz ULLRGPLSFQEWMZ-KNQAVFIVSA-N 2 0 440.567 2.853 40 0 IFABRP