smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013691853 522164157 /nfs/dbraw/zinc/16/41/57/522164157.db2.gz KVBCPQJSPLXYGJ-GOSISDBHSA-N 1 0 426.473 1.953 50 30 IDEARO COc1ccc(N(CCC(N)=O)C(=O)CN2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000021406517 524364025 /nfs/dbraw/zinc/36/40/25/524364025.db2.gz URISNYBKTQGCOC-UHFFFAOYSA-N 1 0 449.555 1.983 50 30 IDEARO Cc1n(CC(=O)N2C[C@@H](C)O[C@@H](C)C2)c2ccccc2[n+]1CC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000012515441 526477099 /nfs/dbraw/zinc/47/70/99/526477099.db2.gz VPVDTEQROJJUOD-QGFMHUBQSA-N 1 0 443.568 1.509 50 30 IDEARO Cc1n(CC(=O)N2C[C@@H](C)O[C@H](C)C2)c2ccccc2[n+]1CC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000012515439 526477396 /nfs/dbraw/zinc/47/73/96/526477396.db2.gz VPVDTEQROJJUOD-MKXGPGLRSA-N 1 0 443.568 1.509 50 30 IDEARO COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013726578 556718380 /nfs/dbraw/zinc/71/83/80/556718380.db2.gz ZMLYMBPMRXBEPY-IBGZPJMESA-N 1 0 440.500 1.963 50 30 IDEARO CCn1c(-c2nonc2N)nc2c1c(OC[C@H]1CCC[NH2+]C1)cnc2C#CC(C)(C)O ZINC000034285211 563086054 /nfs/dbraw/zinc/08/60/54/563086054.db2.gz KGPGFQWBCSZGEL-ZDUSSCGKSA-N 1 0 425.493 1.584 50 30 investigational IDEARO COCCC(=O)N[C@H](C)c1nnc2n1CC[N@@H+](Cc1ccc(C#CC(C)(C)O)cc1)CC2 ZINC000011910548 568820862 /nfs/dbraw/zinc/82/08/62/568820862.db2.gz KAKWOSZGVHUCIU-GOSISDBHSA-N 1 0 439.560 1.673 50 30 IDEARO N#Cc1ccc(C[NH+]2CCC(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1 ZINC000524733141 569127127 /nfs/dbraw/zinc/12/71/27/569127127.db2.gz YPKAQKFLJNBJHJ-NRFANRHFSA-N 1 0 431.496 1.780 50 30 IDEARO C=CCN1C2=C(C(=O)N(CC(=O)NCC[NH+](C)C)C2)[C@@H](c2ccc(Cl)cc2)NC1=O ZINC000035968900 518854886 /nfs/dbraw/zinc/85/48/86/518854886.db2.gz UIFSFIOZMHIVPV-LJQANCHMSA-N 1 0 431.924 1.366 50 30 IDEARO C=CCn1c2c(nc1-n1nc(C)c(C)c1C)n(C)c(=O)n(CC[NH+]1CCCCC1)c2=O ZINC000012518311 519260928 /nfs/dbraw/zinc/26/09/28/519260928.db2.gz AFNBHZQJIPHXGA-UHFFFAOYSA-N 1 0 425.537 1.680 50 30 IDEARO COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102738549 522164058 /nfs/dbraw/zinc/16/40/58/522164058.db2.gz QJQRNPDASKSOER-SELCWUDQSA-N 1 0 426.473 1.796 50 30 IDEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH2+]CCO)[C@H]2c2ccc(OC)cc2)cc1 ZINC000025179841 557528750 /nfs/dbraw/zinc/52/87/50/557528750.db2.gz ZDIVXNHIEWKTRY-FQEVSTJZSA-N 1 0 426.469 1.864 50 30 IDEARO CCC[NH+]1CCC(N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000008774824 562964166 /nfs/dbraw/zinc/96/41/66/562964166.db2.gz MITHIUBSAMMSKI-UHFFFAOYSA-N 1 0 425.511 1.889 50 30 IDEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)c1C ZINC000009270716 569517632 /nfs/dbraw/zinc/51/76/32/569517632.db2.gz VPYLKSCMBYSIEP-SFHVURJKSA-N 1 0 426.473 1.953 50 30 IDEARO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)noc1N1CCOCC1 ZINC000036150895 518300435 /nfs/dbraw/zinc/30/04/35/518300435.db2.gz ZAJOROVCSWCLBL-FQEVSTJZSA-N 1 0 429.517 1.637 50 30 IDEARO C[NH+]1CCN([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccc3c(c2)OCO3)CC1 ZINC000020614281 523917998 /nfs/dbraw/zinc/91/79/98/523917998.db2.gz YCSDCSJVZDFYBV-IBGZPJMESA-N 1 0 435.484 1.330 50 30 IDEARO CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CC[NH+](C)CC3)ccc21 ZINC000022734304 523999635 /nfs/dbraw/zinc/99/96/35/523999635.db2.gz YKCAHSKUVITNGC-QHCPKHFHSA-N 1 0 446.555 1.594 50 30 IDEARO COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH2+]CCO)ccc1O ZINC000015022654 556488513 /nfs/dbraw/zinc/48/85/13/556488513.db2.gz JYXGQVNGBCCNER-IBGZPJMESA-N 1 0 430.432 1.700 50 30 IDEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OCC(N)=O)cc2)o1 ZINC000016735256 556633103 /nfs/dbraw/zinc/63/31/03/556633103.db2.gz BSQPDERGGIOAFT-HXUWFJFHSA-N 1 0 441.484 1.982 50 30 IDEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH2+]CCO)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000025179850 557528824 /nfs/dbraw/zinc/52/88/24/557528824.db2.gz ZDIVXNHIEWKTRY-HXUWFJFHSA-N 1 0 426.469 1.864 50 30 IDEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OCC(N)=O)cc1 ZINC000019999332 568836812 /nfs/dbraw/zinc/83/68/12/568836812.db2.gz JSGVVKXZOQOVBW-SFHVURJKSA-N 1 0 429.498 1.752 50 30 IDEARO CCc1nc(N2CCN(C(=O)C[NH2+]C[C@@H]3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000009435734 132317695 /nfs/dbraw/zinc/31/76/95/132317695.db2.gz WNLWTYMWDVUHRF-KRWDZBQOSA-N 1 0 441.576 1.784 50 30 IDEARO COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013691852 522171584 /nfs/dbraw/zinc/17/15/84/522171584.db2.gz KVBCPQJSPLXYGJ-SFHVURJKSA-N 1 0 426.473 1.953 50 30 IDEARO C=CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)co2)CC1 ZINC000034677208 555795387 /nfs/dbraw/zinc/79/53/87/555795387.db2.gz WGIUWAHFYUGAHW-SFHVURJKSA-N 1 0 442.516 1.778 50 30 IDEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OCC(N)=O)cc2)o1 ZINC000016735254 556633035 /nfs/dbraw/zinc/63/30/35/556633035.db2.gz BSQPDERGGIOAFT-FQEVSTJZSA-N 1 0 441.484 1.982 50 30 IDEARO COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102741553 557376263 /nfs/dbraw/zinc/37/62/63/557376263.db2.gz KYKLMFORRXQFJA-WOOAAIBNSA-N 1 0 440.500 1.807 50 30 IDEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)c1C ZINC000102882291 557408331 /nfs/dbraw/zinc/40/83/31/557408331.db2.gz SJPHGTDQNBPASD-CQGUWYRNSA-N 1 0 426.473 1.796 50 30 IDEARO Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC[C@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000084017201 568789990 /nfs/dbraw/zinc/78/99/90/568789990.db2.gz OKPUFWLTNYUSKG-NRFANRHFSA-N 1 0 432.528 1.686 50 30 IDEARO C=CCN1C(=O)C(=CNc2ccc(C(=O)OCC[NH+](CC)CC)cc2)C(=O)NC1=S ZINC000009111103 569502248 /nfs/dbraw/zinc/50/22/48/569502248.db2.gz VRSCQHRBYDEQSS-SAPNQHFASA-N 1 0 430.530 1.910 50 30 IDEARO Cn1cccc1[C@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000009783104 569567768 /nfs/dbraw/zinc/56/77/68/569567768.db2.gz CKNNIVHJCDRSFK-HXUWFJFHSA-N 1 0 441.557 1.567 50 30 IDEARO COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH2+]CCO)cc1OC ZINC000019848368 556930120 /nfs/dbraw/zinc/93/01/20/556930120.db2.gz TYUNIPZNFRVMCI-FQEVSTJZSA-N 1 0 426.469 1.864 50 30 IDEARO COC(=O)c1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102741475 557376400 /nfs/dbraw/zinc/37/64/00/557376400.db2.gz MYYFUHLVUHFLJT-LFVOPCPISA-N 1 0 438.484 1.863 50 30 IDEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)c(C)n1 ZINC000102746458 557378478 /nfs/dbraw/zinc/37/84/78/557378478.db2.gz LVQRDRYTPDRXQI-YDJIHCHBSA-N 1 0 437.500 1.632 50 30 IDEARO COC(=O)c1cc([P+](C)(N2CCOCC2)N2CCOCC2)c(N=CN(C)C)s1 ZINC000263621658 568778350 /nfs/dbraw/zinc/77/83/50/568778350.db2.gz QBOWWLCHOPCZAS-UHFFFAOYSA-N 1 0 429.503 1.523 50 30 IDEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)c1C ZINC000009240490 569514635 /nfs/dbraw/zinc/51/46/35/569514635.db2.gz MGUDWPKMQMSYFG-GOSISDBHSA-N 1 0 426.473 1.953 50 30 IDEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)c1C ZINC000009270719 569517621 /nfs/dbraw/zinc/51/76/21/569517621.db2.gz VPYLKSCMBYSIEP-GOSISDBHSA-N 1 0 426.473 1.953 50 30 IDEARO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CC[NH+](C)CC2)cc1 ZINC000022809610 522248360 /nfs/dbraw/zinc/24/83/60/522248360.db2.gz SZVKVQPVQCASJD-QFIPXVFZSA-N 1 0 434.544 1.668 50 30 IDEARO Cc1c2c(c(C)c(C)c1S(=O)(=O)NN/C=[NH+]/CCC[C@H]([NH3+])C(=O)[O-])OC(C)(C)C2 ZINC000071609782 525933300 /nfs/dbraw/zinc/93/33/00/525933300.db2.gz ASFXBICQUIOYIN-HNNXBMFYSA-N 1 0 426.539 1.329 50 30 IDEARO O=C(CC[C@H]1CCCN(C(=O)CN2CC(=O)[O+]=N2)C1)N1CCN(Cc2ccccc2)CC1 ZINC000020541922 526568501 /nfs/dbraw/zinc/56/85/01/526568501.db2.gz MVQJCUSDHUZPQT-HXUWFJFHSA-O 1 0 442.540 1.031 50 30 IDEARO CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CC[NH+](CC)CC2)SC1=S ZINC000002249614 535425644 /nfs/dbraw/zinc/42/56/44/535425644.db2.gz SNFIDELOEBEPAF-WJDWOHSUSA-N 1 0 431.587 1.928 50 30 IDEARO CC[NH+]1CCN(c2ccccc2NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000022964548 556553215 /nfs/dbraw/zinc/55/32/15/556553215.db2.gz HBFIHUFHQWZUCT-UHFFFAOYSA-N 1 0 441.557 1.959 50 30 IDEARO COc1ccc(NC(=O)[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@+]2(C)CC(N)=O)cc1 ZINC000247645447 557168922 /nfs/dbraw/zinc/16/89/22/557168922.db2.gz JVZSYKIYIXEKLR-CLOONOSVSA-O 1 0 428.465 1.600 50 30 biogenic IDEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)c1C ZINC000102526059 557353159 /nfs/dbraw/zinc/35/31/59/557353159.db2.gz CQCBQFUWQODDPG-BDBAMQCISA-N 1 0 426.473 1.796 50 30 IDEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)c1C ZINC000102526066 557353492 /nfs/dbraw/zinc/35/34/92/557353492.db2.gz CQCBQFUWQODDPG-CQGUWYRNSA-N 1 0 426.473 1.796 50 30 IDEARO Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(C)C[C@@H](O)C[NH+]2CCN(C)CC2)c1C#N ZINC000095446776 569367265 /nfs/dbraw/zinc/36/72/65/569367265.db2.gz TVEMVMRDJCNHSN-LJQANCHMSA-N 1 0 442.564 1.097 50 30 IDEARO COc1c(I)cc(C=NNC(N)=[NH2+])cc1I ZINC000059145546 521867098 /nfs/dbraw/zinc/86/70/98/521867098.db2.gz ATJNYBMVFGYJKM-LNKIKWGQSA-N 1 0 444.014 1.721 50 30 IDEARO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CC[NH+](C)CC2)cc1 ZINC000022809617 522241336 /nfs/dbraw/zinc/24/13/36/522241336.db2.gz SZVKVQPVQCASJD-JOCHJYFZSA-N 1 0 434.544 1.668 50 30 IDEARO COc1ccc(C(=[NH2+])NOC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000013880376 556325638 /nfs/dbraw/zinc/32/56/38/556325638.db2.gz FZRPSGSKPPGLQH-KRWDZBQOSA-N 1 0 431.470 1.547 50 30 IDEARO COc1ccc(C(=[NH2+])NOC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000013880378 556325715 /nfs/dbraw/zinc/32/57/15/556325715.db2.gz FZRPSGSKPPGLQH-QGZVFWFLSA-N 1 0 431.470 1.547 50 30 IDEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)c(C)n1 ZINC000102736915 557369653 /nfs/dbraw/zinc/36/96/53/557369653.db2.gz DHFNUUOXKPTKMR-LFVOPCPISA-N 1 0 426.473 1.830 50 30 IDEARO COc1cc(C#N)ccc1OCCCC(=O)N1CCN(CC[N@@H+]2CCCOCC2)CC1 ZINC000170599042 569142395 /nfs/dbraw/zinc/14/23/95/569142395.db2.gz TZQGHKAOZSBEHG-UHFFFAOYSA-N 1 0 430.549 1.592 50 30 IDEARO C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)c1 ZINC000040013489 518289832 /nfs/dbraw/zinc/28/98/32/518289832.db2.gz PXLIFZQEPLVQES-UHFFFAOYSA-N 1 0 426.542 1.911 50 30 IDEARO COc1ccc(NC(=O)[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@+]2(C)CC(N)=O)cc1 ZINC000247645449 524603098 /nfs/dbraw/zinc/60/30/98/524603098.db2.gz JVZSYKIYIXEKLR-DFBJGRDBSA-O 1 0 428.465 1.600 50 30 biogenic IDEARO CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CC[NH+](CC)CC2)SC1=S ZINC000097474680 535425437 /nfs/dbraw/zinc/42/54/37/535425437.db2.gz SNFIDELOEBEPAF-LFIBNONCSA-N 1 0 431.587 1.928 50 30 IDEARO Cn1c(=O)cc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)n(C)c1=O ZINC000017249839 557042445 /nfs/dbraw/zinc/04/24/45/557042445.db2.gz HAEPSAPKBCAPDY-UHFFFAOYSA-O 1 0 449.318 1.732 50 30 IDEARO COc1ccc(C(=O)C[n+]2c(N)n(CCN3CCOCC3)c3ccccc32)cc1OC ZINC000025693439 557222272 /nfs/dbraw/zinc/22/22/72/557222272.db2.gz JVXBTIAZPMSXAP-UHFFFAOYSA-O 1 0 425.509 1.743 50 30 IDEARO C=CCN1C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C(=O)NC1=S ZINC000101229035 557263744 /nfs/dbraw/zinc/26/37/44/557263744.db2.gz OVRNIVRDIZVVTQ-KADHNRKRSA-N 1 0 444.513 1.267 50 30 IDEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CC[C@@H](N3CCN(c4ccccn4)CC3)[C@H](O)C2)cc1 ZINC000014948300 568827861 /nfs/dbraw/zinc/82/78/61/568827861.db2.gz QWTSCZPEMNBKSZ-DNQXCXABSA-N 1 0 434.584 1.961 50 30 IDEARO C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000014242502 569158150 /nfs/dbraw/zinc/15/81/50/569158150.db2.gz WFPKWSWLNQTBSW-INIZCTEOSA-N 1 0 430.505 1.709 50 30 IDEARO C=CCCC(=O)N1CCN(CCOc2cccc(C[N@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000012212399 518692515 /nfs/dbraw/zinc/69/25/15/518692515.db2.gz AZYIBHFVVHDGSJ-NRFANRHFSA-N 1 0 428.577 1.886 50 30 IDEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OCC(N)=O)cc1 ZINC000019999335 521758664 /nfs/dbraw/zinc/75/86/64/521758664.db2.gz JSGVVKXZOQOVBW-GOSISDBHSA-N 1 0 429.498 1.752 50 30 IDEARO C[NH+]1CCN([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccc3c(c2)OCO3)CC1 ZINC000020614283 523919908 /nfs/dbraw/zinc/91/99/08/523919908.db2.gz YCSDCSJVZDFYBV-LJQANCHMSA-N 1 0 435.484 1.330 50 30 IDEARO CN(CC(=O)N(CCC#N)CCC[NH+](C)C)S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000058227174 524053486 /nfs/dbraw/zinc/05/34/86/524053486.db2.gz WCGQXSZFYKIEEQ-UHFFFAOYSA-N 1 0 438.550 1.162 50 30 IDEARO Cc1n(CC(=O)N2C[C@H](C)O[C@@H](C)C2)c2ccccc2[n+]1CC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000012515446 526477287 /nfs/dbraw/zinc/47/72/87/526477287.db2.gz VPVDTEQROJJUOD-CADBVGFASA-N 1 0 443.568 1.509 50 30 IDEARO OCC#Cc1ccc(C[N@@H+]2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@H](O)C2)s1 ZINC000011816757 568820781 /nfs/dbraw/zinc/82/07/81/568820781.db2.gz WFDLIGGOADQWOH-DHIUTWEWSA-N 1 0 429.561 1.988 50 30 IDEARO C=CC[NH+](CC=C)[C@@H](CNc1ccc(S(=O)(=O)N(C)C)cc1S(N)(=O)=O)C(C)C ZINC000252481768 569186450 /nfs/dbraw/zinc/18/64/50/569186450.db2.gz CRNDDUONMCFSIH-SFHVURJKSA-N 1 0 444.623 1.695 50 30 IDEARO C=CCCC(=O)N1CCN(CCOc2cccc(C[N@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000012212401 518693103 /nfs/dbraw/zinc/69/31/03/518693103.db2.gz AZYIBHFVVHDGSJ-OAQYLSRUSA-N 1 0 428.577 1.886 50 30 IDEARO COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013726581 556718364 /nfs/dbraw/zinc/71/83/64/556718364.db2.gz ZMLYMBPMRXBEPY-LJQANCHMSA-N 1 0 440.500 1.963 50 30 IDEARO NC(=O)COc1ccc(C(=[NH2+])NOC(=O)c2ccn(COc3ccccc3Cl)n2)cc1 ZINC000019639296 556836855 /nfs/dbraw/zinc/83/68/55/556836855.db2.gz DQWZWBKPZWLDMQ-UHFFFAOYSA-N 1 0 443.847 1.914 50 30 IDEARO COc1ccc(NC(=O)[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@+]2(C)CC(N)=O)cc1 ZINC000247645452 557168919 /nfs/dbraw/zinc/16/89/19/557168919.db2.gz JVZSYKIYIXEKLR-KBMIEXCESA-O 1 0 428.465 1.600 50 30 biogenic IDEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OCC(N)=O)cc2)o1 ZINC000018037224 557230930 /nfs/dbraw/zinc/23/09/30/557230930.db2.gz HRYQGABPWUSYFE-LJQANCHMSA-N 1 0 427.457 1.592 50 30 IDEARO COC(=O)c1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102741471 557376329 /nfs/dbraw/zinc/37/63/29/557376329.db2.gz MYYFUHLVUHFLJT-WOOAAIBNSA-N 1 0 438.484 1.863 50 30 IDEARO COCCNC(=O)C[N+]1(CC(=O)NCCOC)CCC(c2nc3ccccc3s2)CC1 ZINC000009789772 569568188 /nfs/dbraw/zinc/56/81/88/569568188.db2.gz BXBRAPHCGFJNOO-UHFFFAOYSA-O 1 0 449.597 1.516 50 30 IDEARO CCc1nc(N2CCN(C(=O)C[NH2+]C[C@H]3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000009435735 132317661 /nfs/dbraw/zinc/31/76/61/132317661.db2.gz WNLWTYMWDVUHRF-QGZVFWFLSA-N 1 0 441.576 1.784 50 30 IDEARO CC#CC(=O)N1CCC([C@@]2(Cc3cccc(F)c3)NC(=O)N(CCC[NH+](C)C)C2=O)CC1 ZINC000014968550 519329552 /nfs/dbraw/zinc/32/95/52/519329552.db2.gz WAIXOOKOLNCVLX-XMMPIXPASA-N 1 0 442.535 1.872 50 30 IDEARO CC(C)[NH+]1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1 ZINC000012561718 519668341 /nfs/dbraw/zinc/66/83/41/519668341.db2.gz YNBWUGMUZNEUAX-UHFFFAOYSA-N 1 0 425.511 1.888 50 30 IDEARO COc1ccc(NC2=NC(=O)SC2=Cc2c(C)[nH][n+]([C@H]3CCS(=O)(=O)C3)c2C)cc1 ZINC000334159154 524675273 /nfs/dbraw/zinc/67/52/73/524675273.db2.gz IMBAFOCYNKQBRR-PACYTGELSA-P 1 0 448.570 1.880 50 30 IDEARO Cn1cccc1[C@@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000013126678 527406485 /nfs/dbraw/zinc/40/64/85/527406485.db2.gz CKNNIVHJCDRSFK-FQEVSTJZSA-N 1 0 441.557 1.567 50 30 IDEARO CC1(C)Cc2c(C#N)c(SCC(=O)N3CCOCC3)nc(N3CC[NH2+]CC3)c2CO1 ZINC000009546977 534944570 /nfs/dbraw/zinc/94/45/70/534944570.db2.gz FNBSJSLTHNWCJI-UHFFFAOYSA-N 1 0 431.562 1.165 50 30 IDEARO Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccncc3)ccc21 ZINC000102750775 557382827 /nfs/dbraw/zinc/38/28/27/557382827.db2.gz GSRXTMRXRUJFMD-LFVOPCPISA-N 1 0 436.468 1.900 50 30 IDEARO CCOC(=O)c1cc([P+](C)(N2CCOCC2)N2CCOCC2)c(N=CN(C)C)o1 ZINC000263621662 568778424 /nfs/dbraw/zinc/77/84/24/568778424.db2.gz SUTQAQCGMDQKHX-UHFFFAOYSA-N 1 0 427.462 1.445 50 30 IDEARO COCCC(=O)N[C@@H](C)c1nnc2n1CC[N@@H+](Cc1ccc(C#CC(C)(C)O)cc1)CC2 ZINC000011910547 568820836 /nfs/dbraw/zinc/82/08/36/568820836.db2.gz KAKWOSZGVHUCIU-SFHVURJKSA-N 1 0 439.560 1.673 50 30 IDEARO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)noc1N1CCOCC1 ZINC000036150897 518307679 /nfs/dbraw/zinc/30/76/79/518307679.db2.gz ZAJOROVCSWCLBL-HXUWFJFHSA-N 1 0 429.517 1.637 50 30 IDEARO C=CCN1C2=C(C(=O)N(CC(=O)NCC[NH+](C)C)C2)[C@H](c2ccc(Cl)cc2)NC1=O ZINC000035968897 518854502 /nfs/dbraw/zinc/85/45/02/518854502.db2.gz UIFSFIOZMHIVPV-IBGZPJMESA-N 1 0 431.924 1.366 50 30 IDEARO CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CC[NH+](C)CC3)ccc21 ZINC000022734307 523998371 /nfs/dbraw/zinc/99/83/71/523998371.db2.gz YKCAHSKUVITNGC-HSZRJFAPSA-N 1 0 446.555 1.594 50 30 IDEARO O=C(CC[C@@H]1CCCN(C(=O)CN2CC(=O)[O+]=N2)C1)N1CCN(Cc2ccccc2)CC1 ZINC000020541914 526554760 /nfs/dbraw/zinc/55/47/60/526554760.db2.gz MVQJCUSDHUZPQT-FQEVSTJZSA-O 1 0 442.540 1.031 50 30 IDEARO COc1ccc(-c2nc(C#N)c(NCCC[NH+](C)C)o2)cc1S(=O)(=O)N1CCOCC1 ZINC000013690873 556711031 /nfs/dbraw/zinc/71/10/31/556711031.db2.gz DZCZHNARYZVGRG-UHFFFAOYSA-N 1 0 449.533 1.606 50 30 IDEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)c1C ZINC000102882290 557408340 /nfs/dbraw/zinc/40/83/40/557408340.db2.gz SJPHGTDQNBPASD-BDBAMQCISA-N 1 0 426.473 1.796 50 30 IDEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OCC(N)=O)cc2)o1 ZINC000008558506 562949605 /nfs/dbraw/zinc/94/96/05/562949605.db2.gz HRYQGABPWUSYFE-IBGZPJMESA-N 1 0 427.457 1.592 50 30 IDEARO C=CC[NH+](CC=C)[C@H](CNc1ccc(S(=O)(=O)N(C)C)cc1S(N)(=O)=O)C(C)C ZINC000252481767 569186402 /nfs/dbraw/zinc/18/64/02/569186402.db2.gz CRNDDUONMCFSIH-GOSISDBHSA-N 1 0 444.623 1.695 50 30 IDEARO CN(CCN(CC[NH+]1CCCCC1)C(=O)c1cc(C#N)cn1C)C(=O)c1cc(C#N)cn1C ZINC000328591927 569317072 /nfs/dbraw/zinc/31/70/72/569317072.db2.gz CQOAMAQCBXWAIL-UHFFFAOYSA-N 1 0 449.559 1.807 50 30 IDEARO COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH2+]CCO)cc1OC ZINC000019848369 556930115 /nfs/dbraw/zinc/93/01/15/556930115.db2.gz TYUNIPZNFRVMCI-HXUWFJFHSA-N 1 0 426.469 1.864 50 30 IDEARO COc1ccc(NC(=O)[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@+]2(C)CC(N)=O)cc1 ZINC000247645454 557168816 /nfs/dbraw/zinc/16/88/16/557168816.db2.gz JVZSYKIYIXEKLR-UQBPGWFLSA-O 1 0 428.465 1.600 50 30 biogenic IDEARO COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102738545 557379927 /nfs/dbraw/zinc/37/99/27/557379927.db2.gz QJQRNPDASKSOER-GHNGSUTGSA-N 1 0 426.473 1.796 50 30 IDEARO Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC[C@@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000084017203 568789863 /nfs/dbraw/zinc/78/98/63/568789863.db2.gz OKPUFWLTNYUSKG-OAQYLSRUSA-N 1 0 432.528 1.686 50 30 IDEARO C=CCOc1c(Br)cc(C[NH2+]CCNC(=O)c2nonc2N)cc1OC ZINC000009194444 568817859 /nfs/dbraw/zinc/81/78/59/568817859.db2.gz ALKVUZKIUDXNMG-UHFFFAOYSA-N 1 0 426.271 1.507 50 30 IDEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CC(C)(C)N1CCOCC1)C2 ZINC000023353913 568859644 /nfs/dbraw/zinc/85/96/44/568859644.db2.gz ARKCDVHDDGPPSS-SFHVURJKSA-N 1 0 447.649 1.816 50 30 IDEARO C=CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)co2)CC1 ZINC000034677209 555795420 /nfs/dbraw/zinc/79/54/20/555795420.db2.gz WGIUWAHFYUGAHW-GOSISDBHSA-N 1 0 442.516 1.778 50 30 IDEARO COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH2+]CCO)ccc1O ZINC000015022657 556488507 /nfs/dbraw/zinc/48/85/07/556488507.db2.gz JYXGQVNGBCCNER-LJQANCHMSA-N 1 0 430.432 1.700 50 30 IDEARO COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102741555 557376241 /nfs/dbraw/zinc/37/62/41/557376241.db2.gz KYKLMFORRXQFJA-LFVOPCPISA-N 1 0 440.500 1.807 50 30 IDEARO Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccn3)ccc21 ZINC000102751005 557382894 /nfs/dbraw/zinc/38/28/94/557382894.db2.gz FLGWVXJLRRXPGB-WOOAAIBNSA-N 1 0 436.468 1.900 50 30 IDEARO NC(=O)c1ccc[n+](C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1 ZINC000001650369 562923746 /nfs/dbraw/zinc/92/37/46/562923746.db2.gz SJQDUPTVSJZANT-UHFFFAOYSA-O 1 0 434.453 1.299 50 30 IDEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]CC(C)(C)N1CCOCC1)C2 ZINC000023353911 568859662 /nfs/dbraw/zinc/85/96/62/568859662.db2.gz ARKCDVHDDGPPSS-GOSISDBHSA-N 1 0 447.649 1.816 50 30 IDEARO Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(C)C[C@H](O)C[NH+]2CCN(C)CC2)c1C#N ZINC000095446775 569367228 /nfs/dbraw/zinc/36/72/28/569367228.db2.gz TVEMVMRDJCNHSN-IBGZPJMESA-N 1 0 442.564 1.097 50 30 IDEARO NC(=O)C1([NH+]2CCCCC2)CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000004574493 556001944 /nfs/dbraw/zinc/00/19/44/556001944.db2.gz INWTXPABRGYZFG-UHFFFAOYSA-N 1 0 425.580 1.057 50 30 IDEARO Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccccn3)ccc21 ZINC000102751007 557382839 /nfs/dbraw/zinc/38/28/39/557382839.db2.gz FLGWVXJLRRXPGB-LFVOPCPISA-N 1 0 436.468 1.900 50 30 IDEARO Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccncc3)ccc21 ZINC000102750770 557382843 /nfs/dbraw/zinc/38/28/43/557382843.db2.gz GSRXTMRXRUJFMD-WOOAAIBNSA-N 1 0 436.468 1.900 50 30 IDEARO COc1ccc(NC2=NC(=O)SC2=Cc2c(C)[nH][n+]([C@@H]3CCS(=O)(=O)C3)c2C)cc1 ZINC000334159155 568751072 /nfs/dbraw/zinc/75/10/72/568751072.db2.gz IMBAFOCYNKQBRR-YQYFLZKSSA-P 1 0 448.570 1.880 50 30 IDEARO C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000014242501 569158237 /nfs/dbraw/zinc/15/82/37/569158237.db2.gz WFPKWSWLNQTBSW-MRXNPFEDSA-N 1 0 430.505 1.709 50 30 IDEARO CCCn1c(=O)[nH]c(=O)c2cc(C(=O)N(CC[NH+](C)C)Cc3ccc(C#N)cc3)cnc21 ZINC000040135050 569490632 /nfs/dbraw/zinc/49/06/32/569490632.db2.gz FEUVZTMQTKTMDL-UHFFFAOYSA-N 1 0 434.500 1.570 50 30 IDEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)c1C ZINC000009240487 569514638 /nfs/dbraw/zinc/51/46/38/569514638.db2.gz MGUDWPKMQMSYFG-SFHVURJKSA-N 1 0 426.473 1.953 50 30 IDEARO