smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CN1C(=O)/C(=C\c2ccccc2)SC1=S)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020647338 526706699 /nfs/dbraw/zinc/70/66/99/526706699.db2.gz QBDZVOSUXMHGSJ-HMMYKYKNSA-N 1 1 437.590 3.232 50 10 IGCAMO COc1ccc(N2CCN(C(=O)C[N@@H+](Cc3cccs3)C[C@@H]3CCCO3)CC2)cc1 ZINC000007907069 536681274 /nfs/dbraw/zinc/68/12/74/536681274.db2.gz RKVMANNVAKAKCV-NRFANRHFSA-N 1 1 429.586 3.087 50 10 IGCAMO COc1ccc(N2CCN(C(=O)C[N@H+](Cc3cccs3)C[C@@H]3CCCO3)CC2)cc1 ZINC000007907069 536681277 /nfs/dbraw/zinc/68/12/77/536681277.db2.gz RKVMANNVAKAKCV-NRFANRHFSA-N 1 1 429.586 3.087 50 10 IGCAMO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCC[NH+]1CCOCC1 ZINC000020286916 557005461 /nfs/dbraw/zinc/00/54/61/557005461.db2.gz CFFUPPYCEMIPLI-CAPFRKAQSA-N 1 1 427.574 3.385 50 10 IGCAMO O=S(=O)(c1ccc(F)c(F)c1F)N1CC[NH+](Cc2c(O)ccc3ccccc32)CC1 ZINC000025719083 557223317 /nfs/dbraw/zinc/22/33/17/557223317.db2.gz BTYPWDMEKRSCJV-UHFFFAOYSA-N 1 1 436.455 3.469 50 10 IGCAMO COc1ccc(N2CCN([C@H]3CCC[N@H+](Cc4cc(OC)cc(OC)c4)C3)CC2)cc1 ZINC000020295883 557006350 /nfs/dbraw/zinc/00/63/50/557006350.db2.gz YUOHWRYUYUIOBJ-QFIPXVFZSA-N 1 1 425.573 3.499 50 10 IGCAMO COc1ccc(N2CCN([C@H]3CCC[N@@H+](Cc4cc(OC)cc(OC)c4)C3)CC2)cc1 ZINC000020295883 557006352 /nfs/dbraw/zinc/00/63/52/557006352.db2.gz YUOHWRYUYUIOBJ-QFIPXVFZSA-N 1 1 425.573 3.499 50 10 IGCAMO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@@H+](Cc3ccccc3OC)C4)CC2)cc1 ZINC000021640139 524438992 /nfs/dbraw/zinc/43/89/92/524438992.db2.gz ONMRVPAYXMXENC-UHFFFAOYSA-N 1 1 445.567 3.379 50 10 IGCAMO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@H+](Cc3ccccc3OC)C4)CC2)cc1 ZINC000021640139 524438998 /nfs/dbraw/zinc/43/89/98/524438998.db2.gz ONMRVPAYXMXENC-UHFFFAOYSA-N 1 1 445.567 3.379 50 10 IGCAMO CCOC(=O)c1c(Cn2cccn2)n(C)c2cc(-c3cccnc3)c(O)c(C[NH+](C)C)c21 ZINC000085393626 568817302 /nfs/dbraw/zinc/81/73/02/568817302.db2.gz FGFOCZHHEWIUKY-UHFFFAOYSA-N 1 1 433.512 3.429 50 10 IGCAMO COc1ccccc1N1C(=O)/C(=C\c2cc(C)n(-c3cc[nH+]cc3)c2C)C(=O)NC1=S ZINC000009264716 132311873 /nfs/dbraw/zinc/31/18/73/132311873.db2.gz DJWAEJMUSSXTKU-AQTBWJFISA-N 1 1 432.505 3.329 50 10 IGCAMO C[N@@H+]([C@@H]1CCOC1)C1CCN(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000012246699 523627029 /nfs/dbraw/zinc/62/70/29/523627029.db2.gz OPWZMBSXVMVMJD-OAQYLSRUSA-N 1 1 433.549 3.316 50 10 IGCAMO CCOc1cc(Br)cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](C)C4)c1O ZINC000008589993 556188560 /nfs/dbraw/zinc/18/85/60/556188560.db2.gz ROLNREIMXREQHU-INIZCTEOSA-N 1 1 438.347 3.457 50 10 IGCAMO CCOc1cc(Br)cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](C)C4)c1O ZINC000008589993 556188562 /nfs/dbraw/zinc/18/85/62/556188562.db2.gz ROLNREIMXREQHU-INIZCTEOSA-N 1 1 438.347 3.457 50 10 IGCAMO COc1ccc(S[C@@H]2C[C@@H](C(=O)NC3CC3)[N@@H+](Cc3ccc(OC)cc3O)C2)cc1 ZINC000014989308 569256777 /nfs/dbraw/zinc/25/67/77/569256777.db2.gz JUCAMEZCPVQVQR-RTWAWAEBSA-N 1 1 428.554 3.423 50 10 IGCAMO COc1ccc(N2CC[NH+](CCNC(=O)Nc3cccc(Br)c3)CC2)cc1 ZINC000058021506 569445404 /nfs/dbraw/zinc/44/54/04/569445404.db2.gz IJOGSGIWINNNMX-UHFFFAOYSA-N 1 1 433.350 3.401 50 10 IGCAMO COc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3cc[nH+]cc3)c2C)C(=O)NC1=S ZINC000008430316 132281687 /nfs/dbraw/zinc/28/16/87/132281687.db2.gz DJWAEJMUSSXTKU-QGOAFFKASA-N 1 1 432.505 3.329 50 10 IGCAMO COc1ccc(N2CC[NH+](CCNC(=O)Nc3cc(Cl)c(OC)cc3OC)CC2)cc1 ZINC000058021513 569445373 /nfs/dbraw/zinc/44/53/73/569445373.db2.gz PKJJVIVWEJKMEI-UHFFFAOYSA-N 1 1 448.951 3.310 50 10 IGCAMO C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@H+](Cc1ccc(N(C)C)cc1)CC2 ZINC000011840756 556364812 /nfs/dbraw/zinc/36/48/12/556364812.db2.gz AVVOBYHWXNPXBI-FQEVSTJZSA-N 1 1 446.599 3.212 50 10 IGCAMO COc1ccc(N2CCN([C@@H]3CCC[N@H+](Cc4cc(OC)cc(OC)c4)C3)CC2)cc1 ZINC000020295879 557006195 /nfs/dbraw/zinc/00/61/95/557006195.db2.gz YUOHWRYUYUIOBJ-JOCHJYFZSA-N 1 1 425.573 3.499 50 10 IGCAMO COc1ccc(N2CCN([C@@H]3CCC[N@@H+](Cc4cc(OC)cc(OC)c4)C3)CC2)cc1 ZINC000020295879 557006198 /nfs/dbraw/zinc/00/61/98/557006198.db2.gz YUOHWRYUYUIOBJ-JOCHJYFZSA-N 1 1 425.573 3.499 50 10 IGCAMO CCN(CC(=O)NCc1cccs1)C(=O)C[N@H+](C)Cc1ccc(N2CCCCC2)cc1 ZINC000012536672 520341424 /nfs/dbraw/zinc/34/14/24/520341424.db2.gz XMRANEKXWSHHOC-UHFFFAOYSA-N 1 1 442.629 3.335 50 10 IGCAMO CCN(CC(=O)NCc1cccs1)C(=O)C[N@@H+](C)Cc1ccc(N2CCCCC2)cc1 ZINC000012536672 520341430 /nfs/dbraw/zinc/34/14/30/520341430.db2.gz XMRANEKXWSHHOC-UHFFFAOYSA-N 1 1 442.629 3.335 50 10 IGCAMO COc1ccccc1C(=O)Nc1cccc(N2CCC([N@H+]3CCC[C@@H](C(N)=O)C3)CC2)c1 ZINC000015001296 556479860 /nfs/dbraw/zinc/47/98/60/556479860.db2.gz RXTASDDCUCSUDR-GOSISDBHSA-N 1 1 436.556 3.114 50 10 IGCAMO Cc1nc(NCc2ccc(N3CC[NH+](C)CC3)c(F)c2)ccc1I ZINC000097162782 556993976 /nfs/dbraw/zinc/99/39/76/556993976.db2.gz UBBYCTMWUVPYTE-UHFFFAOYSA-N 1 1 440.304 3.498 50 10 IGCAMO CN(C)c1ccc(C[N@H+](C)CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1 ZINC000012804991 522169336 /nfs/dbraw/zinc/16/93/36/522169336.db2.gz AMYKDGSRORXONQ-UHFFFAOYSA-N 1 1 432.450 3.423 50 10 IGCAMO CN(C)c1ccc(C[N@@H+](C)CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1 ZINC000012804991 522169346 /nfs/dbraw/zinc/16/93/46/522169346.db2.gz AMYKDGSRORXONQ-UHFFFAOYSA-N 1 1 432.450 3.423 50 10 IGCAMO COc1ccc(N2CC[NH+]([C@H]3CCCN(C(=O)c4csc(SC)n4)C3)CC2)cc1 ZINC000020907649 524434583 /nfs/dbraw/zinc/43/45/83/524434583.db2.gz LXCWBTWWYMWAQB-KRWDZBQOSA-N 1 1 432.615 3.300 50 10 IGCAMO COc1ccc(S[C@@H]2C[C@@H](C(=O)NC3CC3)[N@@H+](Cc3cccc(OC)c3O)C2)cc1 ZINC000014961332 556463765 /nfs/dbraw/zinc/46/37/65/556463765.db2.gz WKSWZTJHTGESCF-UXHICEINSA-N 1 1 428.554 3.423 50 10 IGCAMO CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)N2CC[NH+](C)CC2)C1=O ZINC000019951935 556954580 /nfs/dbraw/zinc/95/45/80/556954580.db2.gz MSMFGOBFWPCNBK-SRKLUXGOSA-N 1 1 429.611 3.388 50 10 IGCAMO COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc[nH+]cc4)c3C)C(=O)NC2=S)cc1 ZINC000014257291 569158389 /nfs/dbraw/zinc/15/83/89/569158389.db2.gz LIYBQSRRAHJTGC-DEDYPNTBSA-N 1 1 432.505 3.329 50 10 IGCAMO O=C1NC(=O)N(CCC2=CCCCC2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000020502361 527048088 /nfs/dbraw/zinc/04/80/88/527048088.db2.gz LELIYQCCMFEHOH-XLNRJJMWSA-N 1 1 436.556 3.093 50 10 IGCAMO COc1ccc(N2CCN(C(=O)C[N@@H+](Cc3cccs3)C[C@H]3CCCO3)CC2)cc1 ZINC000007907074 536681476 /nfs/dbraw/zinc/68/14/76/536681476.db2.gz RKVMANNVAKAKCV-OAQYLSRUSA-N 1 1 429.586 3.087 50 10 IGCAMO COc1ccc(N2CCN(C(=O)C[N@H+](Cc3cccs3)C[C@H]3CCCO3)CC2)cc1 ZINC000007907074 536681479 /nfs/dbraw/zinc/68/14/79/536681479.db2.gz RKVMANNVAKAKCV-OAQYLSRUSA-N 1 1 429.586 3.087 50 10 IGCAMO O=C(Cc1cc2ccccc2[nH]c1=O)N[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC000089873021 569166393 /nfs/dbraw/zinc/16/63/93/569166393.db2.gz WVYYAUIWKIBPHH-LJQANCHMSA-N 1 1 425.916 3.210 50 10 IGCAMO COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)c4csc(SC)n4)C3)CC2)cc1 ZINC000020907646 524431664 /nfs/dbraw/zinc/43/16/64/524431664.db2.gz LXCWBTWWYMWAQB-QGZVFWFLSA-N 1 1 432.615 3.300 50 10 IGCAMO CCOc1ccc(C[N@H+]2CCC[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1CO ZINC000019770451 556912868 /nfs/dbraw/zinc/91/28/68/556912868.db2.gz GUIQUEODZGTAER-DEOSSOPVSA-N 1 1 439.600 3.373 50 10 IGCAMO CCOc1ccc(CN2CCC[C@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2)cc1CO ZINC000019770451 556912872 /nfs/dbraw/zinc/91/28/72/556912872.db2.gz GUIQUEODZGTAER-DEOSSOPVSA-N 1 1 439.600 3.373 50 10 IGCAMO COc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@@H+](Cc4nc5ccccc5n4C)C3)CC2)cc1 ZINC000248098708 568633852 /nfs/dbraw/zinc/63/38/52/568633852.db2.gz ZGMVTIRQWIVYLU-HXUWFJFHSA-N 1 1 447.583 3.143 50 10 IGCAMO COc1ccc(N2CCC[N@@H+](CC(=O)N(C)Cc3ccc(OC(F)F)cc3)CC2)cc1 ZINC000089355987 568921195 /nfs/dbraw/zinc/92/11/95/568921195.db2.gz JQJNZWWUDDPFOV-UHFFFAOYSA-N 1 1 433.499 3.467 50 10 IGCAMO O=c1cc(C(F)(F)F)c2ccc([O-])c(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2o1 ZINC000524730893 569126165 /nfs/dbraw/zinc/12/61/65/569126165.db2.gz BFCNMZMOPIRFOC-OLZOCXBDSA-N 1 1 432.398 3.298 50 10 IGCAMO COc1ccccc1C(=O)Nc1cccc(N2CCC([N@H+]3CCCN(C=O)CC3)CC2)c1 ZINC000012338118 524358864 /nfs/dbraw/zinc/35/88/64/524358864.db2.gz LKSMEJRYYILPKP-UHFFFAOYSA-N 1 1 436.556 3.080 50 10 IGCAMO O=C(Cc1cc2ccccc2[nH]c1=O)N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC000089873022 569166364 /nfs/dbraw/zinc/16/63/64/569166364.db2.gz WVYYAUIWKIBPHH-IBGZPJMESA-N 1 1 425.916 3.210 50 10 IGCAMO CN(C)c1ccc(C[NH+]2CCN(Cc3nc(C(=O)Nc4ccc(F)cc4)co3)CC2)cc1 ZINC000034678031 522181836 /nfs/dbraw/zinc/18/18/36/522181836.db2.gz YHPWVBZHLNJSCG-UHFFFAOYSA-N 1 1 437.519 3.450 50 10 IGCAMO CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(CN2CC[NH+](CCO)CC2)c2ccccc12 ZINC000101363266 557277156 /nfs/dbraw/zinc/27/71/56/557277156.db2.gz JLZJXXVBNHJGPJ-JJIBRWJFSA-N 1 1 443.551 3.015 50 10 IGCAMO COc1ccc(N2CC[NH+](CCNC(=O)COc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000056997214 569428772 /nfs/dbraw/zinc/42/87/72/569428772.db2.gz XTRAYWCKPPFMIB-UHFFFAOYSA-N 1 1 438.355 3.319 50 10 IGCAMO Cc1cc(C(=O)C[N@H+]2CCC[C@@H]2c2cccn2C)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000009847578 569571209 /nfs/dbraw/zinc/57/12/09/569571209.db2.gz ZHHSVNTVHZQTDJ-JOCHJYFZSA-N 1 1 440.569 3.100 50 10 IGCAMO Cc1cc(C(=O)C[N@@H+]2CCC[C@@H]2c2cccn2C)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000009847578 569571210 /nfs/dbraw/zinc/57/12/10/569571210.db2.gz ZHHSVNTVHZQTDJ-JOCHJYFZSA-N 1 1 440.569 3.100 50 10 IGCAMO COc1ccc(N2CC[NH+]([C@H]3CCCC[C@@H]3NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000006804191 132279338 /nfs/dbraw/zinc/27/93/38/132279338.db2.gz QXAQVZLOUPQGPV-GOTSBHOMSA-N 1 1 429.586 3.107 50 10 IGCAMO COc1ccc(N2CC[NH+](CCNC(=O)c3cc4ccc5cccnc5c4[nH]3)CC2)cc1 ZINC000020575456 524424628 /nfs/dbraw/zinc/42/46/28/524424628.db2.gz WWGKWURZEZHXOM-UHFFFAOYSA-N 1 1 429.524 3.277 50 10 IGCAMO O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000001294901 568778637 /nfs/dbraw/zinc/77/86/37/568778637.db2.gz WCMPLFHQNHAKLO-KGENOOAVSA-N 1 1 436.487 3.383 50 10 IGCAMO CN(C)c1ccc(C[NH+]2CCN(Cc3nc(C(=O)Nc4cccc(F)c4)co3)CC2)cc1 ZINC000034678052 569587522 /nfs/dbraw/zinc/58/75/22/569587522.db2.gz AKCISFJIWJXRPH-UHFFFAOYSA-N 1 1 437.519 3.450 50 10 IGCAMO Cc1cc(C(=O)C[N@H+]2CCC[C@H]2c2cccn2C)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000009847580 569571196 /nfs/dbraw/zinc/57/11/96/569571196.db2.gz ZHHSVNTVHZQTDJ-QFIPXVFZSA-N 1 1 440.569 3.100 50 10 IGCAMO Cc1cc(C(=O)C[N@@H+]2CCC[C@H]2c2cccn2C)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000009847580 569571197 /nfs/dbraw/zinc/57/11/97/569571197.db2.gz ZHHSVNTVHZQTDJ-QFIPXVFZSA-N 1 1 440.569 3.100 50 10 IGCAMO COc1cccc(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1O ZINC000067868360 556847750 /nfs/dbraw/zinc/84/77/50/556847750.db2.gz DUJJTAUYPXTYLN-FQEVSTJZSA-N 1 1 438.572 3.137 50 10 IGCAMO CCOc1ccc(C[N@H+]2CCC[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1CO ZINC000019770450 556912669 /nfs/dbraw/zinc/91/26/69/556912669.db2.gz GUIQUEODZGTAER-XMMPIXPASA-N 1 1 439.600 3.373 50 10 IGCAMO CCOc1ccc(CN2CCC[C@@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2)cc1CO ZINC000019770450 556912673 /nfs/dbraw/zinc/91/26/73/556912673.db2.gz GUIQUEODZGTAER-XMMPIXPASA-N 1 1 439.600 3.373 50 10 IGCAMO CCCc1ccc(S(=O)(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000012068992 557526182 /nfs/dbraw/zinc/52/61/82/557526182.db2.gz BYLXEGLFTVPIDS-UHFFFAOYSA-N 1 1 431.602 3.138 50 10 IGCAMO O=S(=O)(c1cccc2nsnc21)N1CC[NH+](Cc2c(O)ccc3ccccc32)CC1 ZINC000019079029 568639018 /nfs/dbraw/zinc/63/90/18/568639018.db2.gz FOWYWSUJWQWEGS-UHFFFAOYSA-N 1 1 440.550 3.057 50 10 IGCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCC2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683761 569132684 /nfs/dbraw/zinc/13/26/84/569132684.db2.gz DYNCZOJCSJEIKF-XMMPIXPASA-N 1 1 434.584 3.027 50 10 IGCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCC2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683761 569132686 /nfs/dbraw/zinc/13/26/86/569132686.db2.gz DYNCZOJCSJEIKF-XMMPIXPASA-N 1 1 434.584 3.027 50 10 IGCAMO C[N@@H+]([C@H]1CCOC1)C1CCN(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000012246700 523629673 /nfs/dbraw/zinc/62/96/73/523629673.db2.gz OPWZMBSXVMVMJD-NRFANRHFSA-N 1 1 433.549 3.316 50 10 IGCAMO COc1ccc(N2CC[NH+]([C@H]3CCCC[C@H]3NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000006804193 132279354 /nfs/dbraw/zinc/27/93/54/132279354.db2.gz QXAQVZLOUPQGPV-PKTZIBPZSA-N 1 1 429.586 3.107 50 10 IGCAMO Cc1nonc1CNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@H+]1Cc1ccccc1O ZINC000011839444 556364336 /nfs/dbraw/zinc/36/43/36/556364336.db2.gz HBRQWJRHQBBYEZ-QUCCMNQESA-N 1 1 442.516 3.274 50 10 IGCAMO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(O)ccc4ccc(OC)cc43)CC2)cc1 ZINC000013073217 556454335 /nfs/dbraw/zinc/45/43/35/556454335.db2.gz YOWVWUKQRCIJFD-UHFFFAOYSA-N 1 1 442.537 3.069 50 10 IGCAMO COc1ccc(N2N=C(c3ccccc3)C(=C(C)NCCC[NH+]3CCOCC3)C2=O)cc1 ZINC000013165696 556498288 /nfs/dbraw/zinc/49/82/88/556498288.db2.gz RLQUONAVPJXTPM-NMWGTECJSA-N 1 1 434.540 3.032 50 10 IGCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCCC2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683769 569132660 /nfs/dbraw/zinc/13/26/60/569132660.db2.gz SRDUURAADMQSIA-RUZDIDTESA-N 1 1 448.611 3.417 50 10 IGCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCCC2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683769 569132662 /nfs/dbraw/zinc/13/26/62/569132662.db2.gz SRDUURAADMQSIA-RUZDIDTESA-N 1 1 448.611 3.417 50 10 IGCAMO COc1ccc(N2CC[NH+]([C@@H]3CCCC[C@H]3NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000006804192 132279435 /nfs/dbraw/zinc/27/94/35/132279435.db2.gz QXAQVZLOUPQGPV-DHIUTWEWSA-N 1 1 429.586 3.107 50 10 IGCAMO Cn1c(-c2ccccc2)cnc1SCC(=O)NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000022358695 527017550 /nfs/dbraw/zinc/01/75/50/527017550.db2.gz MMGDUKVBDMTPMN-UHFFFAOYSA-N 1 1 436.581 3.328 50 10 IGCAMO Cn1c(-c2ccccc2)cnc1SCC(=O)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000032745483 556315347 /nfs/dbraw/zinc/31/53/47/556315347.db2.gz IELPOXLRRWLZQC-UHFFFAOYSA-N 1 1 428.602 3.331 50 10 IGCAMO COc1ccc(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c(O)c1 ZINC000023311265 557083504 /nfs/dbraw/zinc/08/35/04/557083504.db2.gz ZQTJQERACSBKIP-FQEVSTJZSA-N 1 1 438.572 3.137 50 10 IGCAMO CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@H](O)C[NH+]2CCOCC2)c2ccccc12 ZINC000101267597 557268654 /nfs/dbraw/zinc/26/86/54/557268654.db2.gz FGZRYFQVUKZIRU-VCOZGABYSA-N 1 1 444.535 3.141 50 10 IGCAMO CN(C)c1ccc(C[N@@H+]2CCc3nc(N4CCN(c5ccccc5)CC4)ncc3C2)cc1 ZINC000015779484 568824952 /nfs/dbraw/zinc/82/49/52/568824952.db2.gz XLWDURPTWNLQNG-UHFFFAOYSA-N 1 1 428.584 3.428 50 10 IGCAMO CN(C)c1ccc(C[N@H+]2CCc3nc(N4CCN(c5ccccc5)CC4)ncc3C2)cc1 ZINC000015779484 568824955 /nfs/dbraw/zinc/82/49/55/568824955.db2.gz XLWDURPTWNLQNG-UHFFFAOYSA-N 1 1 428.584 3.428 50 10 IGCAMO CCC(=O)OCCNc1cc(N2CC[NH+](C)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641296 132324403 /nfs/dbraw/zinc/32/44/03/132324403.db2.gz KVLGSEOPJZTFKB-UHFFFAOYSA-N 1 1 434.496 3.156 50 10 IGCAMO O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CNCCC1CC[NH+](Cc2ccccc2)CC1 ZINC000020622371 527048477 /nfs/dbraw/zinc/04/84/77/527048477.db2.gz XAFHQNPQPZFGPI-QJOMJCCJSA-N 1 1 446.551 3.041 50 10 IGCAMO C[NH+]1CCN(C(=O)CCN2C(=O)/C(=C\c3ccc(Cl)cc3Cl)SC2=S)CC1 ZINC000019618519 556831611 /nfs/dbraw/zinc/83/16/11/556831611.db2.gz NUMYQWAJZMLMOK-XNTDXEJSSA-N 1 1 444.409 3.359 50 10 IGCAMO COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)N3CC[NH+](C)CC3)C2=O)cc1 ZINC000019790428 556914936 /nfs/dbraw/zinc/91/49/36/556914936.db2.gz AGXXWXZGKUNDGZ-MNDPQUGUSA-N 1 1 447.626 3.231 50 10 IGCAMO O=C1c2oc3c(ccc4c3CN(CCC[NH+]3CCOCC3)CO4)c2C(=O)c2ccccc21 ZINC000021670281 527136505 /nfs/dbraw/zinc/13/65/05/527136505.db2.gz NETPQKVZJCRKIH-UHFFFAOYSA-N 1 1 432.476 3.082 50 10 IGCAMO COc1cccc(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1O ZINC000067868358 556847767 /nfs/dbraw/zinc/84/77/67/556847767.db2.gz DUJJTAUYPXTYLN-HXUWFJFHSA-N 1 1 438.572 3.137 50 10 IGCAMO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@H+](CCc3ccccc3)C4)CC2)cc1 ZINC000021640134 524438973 /nfs/dbraw/zinc/43/89/73/524438973.db2.gz KVFJIYOPJPHRLH-UHFFFAOYSA-N 1 1 429.568 3.413 50 10 IGCAMO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)c3c(C)n(C)c4ccccc43)CC2)cc1 ZINC000009382955 536696938 /nfs/dbraw/zinc/69/69/38/536696938.db2.gz VHTSZLREWQQDMO-UHFFFAOYSA-N 1 1 448.567 3.007 50 10 IGCAMO COc1ccc2ccc(O)c(C[NH+]3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2c1 ZINC000023382813 557352502 /nfs/dbraw/zinc/35/25/02/557352502.db2.gz FINXHYFWJPXEJZ-UHFFFAOYSA-N 1 1 426.538 3.369 50 10 IGCAMO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCC[NH+]1CCOCC1 ZINC000100423245 557402514 /nfs/dbraw/zinc/40/25/14/557402514.db2.gz CFFUPPYCEMIPLI-SILNSSARSA-N 1 1 427.574 3.385 50 10 IGCAMO C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@H+](Cc1ccc(N(C)C)cc1)CC2 ZINC000011840754 556364746 /nfs/dbraw/zinc/36/47/46/556364746.db2.gz AVVOBYHWXNPXBI-HXUWFJFHSA-N 1 1 446.599 3.212 50 10 IGCAMO COc1ccc(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c(O)c1 ZINC000023311269 557083379 /nfs/dbraw/zinc/08/33/79/557083379.db2.gz ZQTJQERACSBKIP-HXUWFJFHSA-N 1 1 438.572 3.137 50 10 IGCAMO COc1ccc(N2CC[NH+]([C@@H]3CCCC[C@@H]3NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000006804190 132279430 /nfs/dbraw/zinc/27/94/30/132279430.db2.gz QXAQVZLOUPQGPV-XZOQPEGZSA-N 1 1 429.586 3.107 50 10 IGCAMO COc1ccccc1C(=O)Nc1cccc(N2CCC([N@H+]3CCC[C@H](C(N)=O)C3)CC2)c1 ZINC000015001298 556479803 /nfs/dbraw/zinc/47/98/03/556479803.db2.gz RXTASDDCUCSUDR-SFHVURJKSA-N 1 1 436.556 3.114 50 10 IGCAMO COc1ccc(C2=NN(c3ccccc3)C(=O)C2=C(C)NCCC[NH+]2CCOCC2)cc1 ZINC000101834316 557295946 /nfs/dbraw/zinc/29/59/46/557295946.db2.gz ZQDMOVIMLMDEKN-FCDQGJHFSA-N 1 1 434.540 3.032 50 10 IGCAMO CCCC[NH+]1CCN(C(=O)c2csc(N3CCN(c4ccc(OC)cc4)CC3)n2)CC1 ZINC000065211543 569116544 /nfs/dbraw/zinc/11/65/44/569116544.db2.gz KCJPQFSXGOBUMF-UHFFFAOYSA-N 1 1 443.617 3.036 50 10 IGCAMO CCOc1cc(Br)cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](C)C4)c1O ZINC000008589994 556188610 /nfs/dbraw/zinc/18/86/10/556188610.db2.gz ROLNREIMXREQHU-MRXNPFEDSA-N 1 1 438.347 3.457 50 10 IGCAMO CCOc1cc(Br)cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](C)C4)c1O ZINC000008589994 556188611 /nfs/dbraw/zinc/18/86/11/556188611.db2.gz ROLNREIMXREQHU-MRXNPFEDSA-N 1 1 438.347 3.457 50 10 IGCAMO CN(C)c1ccc(/C=C(\C(=O)N2CC[NH+](Cc3ccccc3)CC2)n2ccccc2=O)cc1 ZINC000020123537 556987540 /nfs/dbraw/zinc/98/75/40/556987540.db2.gz CPNCURIBADXHJA-LKUDQCMESA-N 1 1 442.563 3.257 50 10 IGCAMO COc1ccc(N2CCN(C(=O)[C@H]3CCC[N@@H+](Cc4nc5ccccc5n4C)C3)CC2)cc1 ZINC000248098702 568633901 /nfs/dbraw/zinc/63/39/01/568633901.db2.gz ZGMVTIRQWIVYLU-FQEVSTJZSA-N 1 1 447.583 3.143 50 10 IGCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CCCCC2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683771 569132671 /nfs/dbraw/zinc/13/26/71/569132671.db2.gz SRDUURAADMQSIA-VWLOTQADSA-N 1 1 448.611 3.417 50 10 IGCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CCCCC2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683771 569132672 /nfs/dbraw/zinc/13/26/72/569132672.db2.gz SRDUURAADMQSIA-VWLOTQADSA-N 1 1 448.611 3.417 50 10 IGCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CCCC2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683763 569132715 /nfs/dbraw/zinc/13/27/15/569132715.db2.gz DYNCZOJCSJEIKF-DEOSSOPVSA-N 1 1 434.584 3.027 50 10 IGCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CCCC2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683763 569132717 /nfs/dbraw/zinc/13/27/17/569132717.db2.gz DYNCZOJCSJEIKF-DEOSSOPVSA-N 1 1 434.584 3.027 50 10 IGCAMO COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4cc[nH+]cc4)c3C)C(=O)NC2=S)cc1 ZINC000009424329 569533048 /nfs/dbraw/zinc/53/30/48/569533048.db2.gz LIYBQSRRAHJTGC-MOSHPQCFSA-N 1 1 432.505 3.329 50 10 IGCAMO Cc1ccsc1C[N@H+](C)CC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C ZINC000035361602 525838444 /nfs/dbraw/zinc/83/84/44/525838444.db2.gz ILOVSLDWPYUNHE-UHFFFAOYSA-N 1 1 431.583 3.426 50 10 IGCAMO Cc1ccsc1C[N@@H+](C)CC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C ZINC000035361602 525838456 /nfs/dbraw/zinc/83/84/56/525838456.db2.gz ILOVSLDWPYUNHE-UHFFFAOYSA-N 1 1 431.583 3.426 50 10 IGCAMO COc1ccc(C2=NN(c3ccccc3)C(=O)C2=C(C)NCCC[NH+]2CCOCC2)cc1 ZINC000020059850 556975718 /nfs/dbraw/zinc/97/57/18/556975718.db2.gz ZQDMOVIMLMDEKN-NMWGTECJSA-N 1 1 434.540 3.032 50 10 IGCAMO CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@@H](O)C[NH+]2CCOCC2)c2ccccc12 ZINC000101267599 557268681 /nfs/dbraw/zinc/26/86/81/557268681.db2.gz FGZRYFQVUKZIRU-NMWDDECMSA-N 1 1 444.535 3.141 50 10 IGCAMO COc1ccc(N2N=C(c3ccccc3)C(=C(C)NCCC[NH+]3CCOCC3)C2=O)cc1 ZINC000101842571 557295962 /nfs/dbraw/zinc/29/59/62/557295962.db2.gz RLQUONAVPJXTPM-FCDQGJHFSA-N 1 1 434.540 3.032 50 10 IGCAMO COc1ccc(N2CCN(C(=O)C3CC[NH+](Cc4nc5ccccc5n4C)CC3)CC2)cc1 ZINC000248090011 568633850 /nfs/dbraw/zinc/63/38/50/568633850.db2.gz UZSCVWWDSBTVSG-UHFFFAOYSA-N 1 1 447.583 3.143 50 10 IGCAMO