smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(Cc2ccccc2Cl)c(C)c1C[N@@H+](C)C[C@H](O)COc1ccc(C#N)cc1 ZINC000027029466 563038957 /nfs/dbraw/zinc/03/89/57/563038957.db2.gz XYKRRSKYFPOBFH-NRFANRHFSA-N 1 1 438.959 3.945 1 30 IHEFMO CCCCCCCCCC[N@@H+](CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000044157118 563121720 /nfs/dbraw/zinc/12/17/20/563121720.db2.gz SKBZSVBXIHSKJJ-CDJZJNNCSA-N 1 1 443.625 3.818 1 30 IHEFMO COc1cc(Cl)c(C#N)cc1C(=O)NCC[NH+]1CCC(C(=O)c2ccc(F)cc2)CC1 ZINC000059511392 563146634 /nfs/dbraw/zinc/14/66/34/563146634.db2.gz LTVIGJUDBNCHPV-UHFFFAOYSA-N 1 1 443.906 3.684 1 30 in-vitro IHEFMO C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]21C=C[C@](OC)([C@@H]3O5)[C@H]([C@@](C)(O)CCC)C1 ZINC000000607701 562918785 /nfs/dbraw/zinc/91/87/85/562918785.db2.gz OSQIRUUENNTOQL-BNZBFHNMSA-N 1 1 437.580 3.720 1 30 in-man IHEFMO C[NH+]1CCN(c2nc(SCc3nc4ccccc4[nH]3)nc(-c3ccccc3)c2C#N)CC1 ZINC000049808402 563140328 /nfs/dbraw/zinc/14/03/28/563140328.db2.gz YWZXIJIZHIQWLW-UHFFFAOYSA-N 1 1 441.564 3.936 1 30 IHEFMO O=C(Nc1ccccc1)N1CCCC[N@@H+]2[C@@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@H]2CO ZINC000095604656 563193817 /nfs/dbraw/zinc/19/38/17/563193817.db2.gz XXFZFGTXJACFMK-NXCFDTQHSA-N 1 1 429.564 3.905 1 30 IHEFMO CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@@H](c3ccc(OCC[NH+](C)C)cc3)CC[C@]12C ZINC000013471883 562987853 /nfs/dbraw/zinc/98/78/53/562987853.db2.gz KTLHLIXDVWEQDP-RCSNHLOGSA-N 1 1 431.621 3.606 1 30 IHEFMO N#Cc1cccc2c(C3=CC[N@@H+](CC[C@@H]4OCCc5cc(C(N)=O)ccc54)CC3)c[nH]c21 ZINC000026494013 563032546 /nfs/dbraw/zinc/03/25/46/563032546.db2.gz PPSMJBTUSUDLMF-DEOSSOPVSA-N 1 1 426.520 3.932 1 30 IHEFMO Cc1cc(OCCCO[NH+]=C(N)N)cc(C(=O)N(Cc2ccoc2)CC2CCCCC2)c1 ZINC000027202313 563040588 /nfs/dbraw/zinc/04/05/88/563040588.db2.gz UFUJMMSTFKNGQZ-UHFFFAOYSA-N 1 1 442.560 3.785 1 30 IHEFMO COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(N(O)c5ccccc5)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000027756974 563046863 /nfs/dbraw/zinc/04/68/63/563046863.db2.gz WVNDJHDQTRSYME-LHIMOPHOSA-N 1 1 444.531 3.508 1 30 IHEFMO CCCCCC(=O)Oc1c(OC)ccc2c1[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000073277261 563171653 /nfs/dbraw/zinc/17/16/53/563171653.db2.gz NLLBOELERZPVJM-FUMQJTLXSA-N 1 1 427.541 3.798 1 30 IHEFMO COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@@H+](CCCOc3ccc(C#N)cc3)C1)CC2 ZINC000013558929 562993690 /nfs/dbraw/zinc/99/36/90/562993690.db2.gz QHVINNXSAZRUKM-NRFANRHFSA-N 1 1 449.551 3.507 1 30 IHEFMO Cc1nn(Cc2ccccc2Cl)c(C)c1C[N@@H+](C)C[C@@H](O)COc1ccc(C#N)cc1 ZINC000027029460 563038919 /nfs/dbraw/zinc/03/89/19/563038919.db2.gz XYKRRSKYFPOBFH-OAQYLSRUSA-N 1 1 438.959 3.945 1 30 IHEFMO N#Cc1ccc(-c2[nH]nc3c2Cc2ccc(OCCCCC[NH+]4CCOCC4)cc2-3)cn1 ZINC000028951677 563069697 /nfs/dbraw/zinc/06/96/97/563069697.db2.gz XUKMMVUKHLLMMQ-UHFFFAOYSA-N 1 1 429.524 3.796 1 30 IHEFMO CN(C)C[C@H]1CCC[N@@H+]1Cc1ccccc1-c1cnn(C)c(=O)c1Oc1cccc(C#N)c1 ZINC000045190628 563123603 /nfs/dbraw/zinc/12/36/03/563123603.db2.gz WOKFJPHXHPNZPM-OAQYLSRUSA-N 1 1 443.551 3.637 1 30 IHEFMO CN(C)C[C@H]1CCC[N@H+]1Cc1ccccc1-c1cnn(C)c(=O)c1Oc1cccc(C#N)c1 ZINC000045190628 563123604 /nfs/dbraw/zinc/12/36/04/563123604.db2.gz WOKFJPHXHPNZPM-OAQYLSRUSA-N 1 1 443.551 3.637 1 30 IHEFMO N#Cc1cccc([C@@]23C[C@@H]2C[C@@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2ccccc2)CC3)c1 ZINC000064436877 563153038 /nfs/dbraw/zinc/15/30/38/563153038.db2.gz DRPGQYSTMQANNY-ZFOJSEFRSA-N 1 1 444.579 3.969 1 30 IHEFMO CCC[N@H+](Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O ZINC000013863877 563013414 /nfs/dbraw/zinc/01/34/14/563013414.db2.gz OFWMOMTWUUKYMP-VWLOTQADSA-N 1 1 427.552 3.816 1 30 IHEFMO CCC[N@@H+](Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O ZINC000013863877 563013416 /nfs/dbraw/zinc/01/34/16/563013416.db2.gz OFWMOMTWUUKYMP-VWLOTQADSA-N 1 1 427.552 3.816 1 30 IHEFMO Cc1ccc(C=C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@@H](O6)C2=O)cc1 ZINC000040712293 563106055 /nfs/dbraw/zinc/10/60/55/563106055.db2.gz MLFHPLQDJFCBLF-FCXDJMBESA-N 1 1 443.543 3.527 1 30 IHEFMO C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCCCc1ccccc1)CCC(=O)[C@@H]3O5 ZINC000058502292 563143685 /nfs/dbraw/zinc/14/36/85/563143685.db2.gz YCVWSXMAEATMKR-HBMTYJCASA-N 1 1 445.559 3.959 1 30 IHEFMO COc1ccc2c(c1OCc1ccccc1C#N)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084688151 563175971 /nfs/dbraw/zinc/17/59/71/563175971.db2.gz CKGUCEBWRNQOOZ-PBDKAQRYSA-N 1 1 444.531 3.763 1 30 IHEFMO Cc1[nH+]cc(CN2CCN(C(=O)OCc3ccccc3)CC2)n1Cc1ccc(C#N)cc1 ZINC000013444547 562986762 /nfs/dbraw/zinc/98/67/62/562986762.db2.gz FBTSVHIGWRLBOS-UHFFFAOYSA-N 1 1 429.524 3.566 1 30 IHEFMO C[N@H+](CC(=O)N1CCN([C@H](C#N)c2cccnc2)CC1)C(c1ccccc1)c1ccccc1 ZINC000013729254 563001633 /nfs/dbraw/zinc/00/16/33/563001633.db2.gz WEPXFVXCYUTLIF-RUZDIDTESA-N 1 1 439.563 3.512 1 30 IHEFMO C[N@@H+](CC(=O)N1CCN([C@H](C#N)c2cccnc2)CC1)C(c1ccccc1)c1ccccc1 ZINC000013729254 563001635 /nfs/dbraw/zinc/00/16/35/563001635.db2.gz WEPXFVXCYUTLIF-RUZDIDTESA-N 1 1 439.563 3.512 1 30 IHEFMO COc1ccc(C)c(Nc2c(C#N)cnc3cc4c(cc32)ncn4CC[NH+]2CCOCC2)c1 ZINC000013818545 563009720 /nfs/dbraw/zinc/00/97/20/563009720.db2.gz QZNNCWRNJVXQIQ-UHFFFAOYSA-N 1 1 442.523 3.849 1 30 IHEFMO COC(=O)c1ccccc1N1CCC(C)(CNc2[nH+]ccc(C)c2NC(=O)CC#N)CC1 ZINC000028356997 563053358 /nfs/dbraw/zinc/05/33/58/563053358.db2.gz PBMZBDIDNZPKQC-UHFFFAOYSA-N 1 1 435.528 3.747 1 30 IHEFMO Cc1ccc2c(c1)NC[C@@]21CC[N@H+](C[C@@H](O)C2CCN(c3cc(C#N)ccn3)CC2)C[C@H]1C ZINC000058487789 563143577 /nfs/dbraw/zinc/14/35/77/563143577.db2.gz NNHOKWHGUQVATC-CMTYHFORSA-N 1 1 445.611 3.544 1 30 IHEFMO O=C(Nc1ccccc1)N1CCCC[N@H+]2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1 ZINC000095605720 563194033 /nfs/dbraw/zinc/19/40/33/563194033.db2.gz XXFZFGTXJACFMK-ZNZIZOMTSA-N 1 1 429.564 3.905 1 30 IHEFMO CC(C)[N@@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3C#N)CC2)C1 ZINC000028959622 563070676 /nfs/dbraw/zinc/07/06/76/563070676.db2.gz FEHUWZPSHNZHJA-XZOQPEGZSA-N 1 1 436.987 3.984 1 30 IHEFMO Cc1ccc(Cn2ccnc2C=N[N-]c2nc(NCCC[NH+](C)C)c3ccccc3[nH+]2)cc1 ZINC000084709033 563177117 /nfs/dbraw/zinc/17/71/17/563177117.db2.gz CBOXWXRXNBBTKG-OGLMXYFKSA-N 1 1 442.571 3.993 1 30 IHEFMO COc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)C[N@@H+](C(C)C)CC4)cc1 ZINC000028948956 563069293 /nfs/dbraw/zinc/06/92/93/563069293.db2.gz DXQOKXFMRUPUEI-UHFFFAOYSA-N 1 1 426.567 3.838 1 30 IHEFMO COc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)C[N@H+](C(C)C)CC4)cc1 ZINC000028948956 563069295 /nfs/dbraw/zinc/06/92/95/563069295.db2.gz DXQOKXFMRUPUEI-UHFFFAOYSA-N 1 1 426.567 3.838 1 30 IHEFMO C[C@@H]1C[N@H+](CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)C[C@H](C)O1 ZINC000028951623 563069699 /nfs/dbraw/zinc/06/96/99/563069699.db2.gz LDEYSIHATAIBOO-CALCHBBNSA-N 1 1 429.524 3.793 1 30 IHEFMO C[C@@H]1C[N@@H+](CCCOc2ccc3c(c2)-c2n[nH]c(-c4ccc(C#N)nc4)c2C3)C[C@H](C)O1 ZINC000028951623 563069700 /nfs/dbraw/zinc/06/97/00/563069700.db2.gz LDEYSIHATAIBOO-CALCHBBNSA-N 1 1 429.524 3.793 1 30 IHEFMO C[C@@H]1C[N@H+](CCCOc2ccc3c(c2)-c2n[nH]c(-c4ccc(C#N)nc4)c2C3)C[C@H](C)O1 ZINC000028951623 563069701 /nfs/dbraw/zinc/06/97/01/563069701.db2.gz LDEYSIHATAIBOO-CALCHBBNSA-N 1 1 429.524 3.793 1 30 IHEFMO CN1c2ccccc2C(c2ccccc2F)[N+](=O)[C@H](NC(=O)c2ccc(Cl)cc2)C1=O ZINC000026294665 563030973 /nfs/dbraw/zinc/03/09/73/563030973.db2.gz JIYPVUALLSAUFC-NRFANRHFSA-N 1 1 437.858 3.559 1 30 IHEFMO O=S(=O)(N=C([O-])NC1CCCCC1)c1ccc(OCCCC[NH+]2CCCCC2)cc1 ZINC000084632244 563174710 /nfs/dbraw/zinc/17/47/10/563174710.db2.gz QDUFFSBPMHTIPH-UHFFFAOYSA-N 1 1 437.606 3.857 1 30 IHEFMO COc1ccc(COc2c(OC)ccc3c2[C@@]24CC[N@@H+](C)[C@@H](C3)[C@H]2C=C(OC)C(=O)C4)cc1 ZINC000084704083 563176573 /nfs/dbraw/zinc/17/65/73/563176573.db2.gz UCJQKRLKNYPTRY-PBDKAQRYSA-N 1 1 449.547 3.900 1 30 IHEFMO COc1ccc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCOCC4)c(OC)cc32)cc1 ZINC000029213294 563076621 /nfs/dbraw/zinc/07/66/21/563076621.db2.gz NYBXHAPOTZQLPD-UHFFFAOYSA-N 1 1 448.523 3.968 1 30 IHEFMO C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]21C=C[C@](OC)([C@@H]3O5)[C@@H]([C@](C)(O)CCC)C1 ZINC000034778495 563087111 /nfs/dbraw/zinc/08/71/11/563087111.db2.gz OSQIRUUENNTOQL-PMEKXCSPSA-N 1 1 437.580 3.720 1 30 IHEFMO [NH2+]=C(NCc1ccc(O)cc1)Nc1nc(-c2ccc(OCCCn3ccnc3)cc2)cs1 ZINC000045323283 563130633 /nfs/dbraw/zinc/13/06/33/563130633.db2.gz HEPRTTBBIQAPNQ-UHFFFAOYSA-N 1 1 448.552 3.917 1 30 IHEFMO C[C@H]1CN(c2cccc3cc(C#N)ccc32)CC[N@H+]1CC[C@H]1OCc2cc(C(N)=O)ccc21 ZINC000000595153 562918463 /nfs/dbraw/zinc/91/84/63/562918463.db2.gz UXFUUSSXWKKNGT-HFJWLAOPSA-N 1 1 440.547 3.982 1 30 IHEFMO COc1ccc2c(c1OCc1cccc(C#N)c1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084704081 563176607 /nfs/dbraw/zinc/17/66/07/563176607.db2.gz YDMRKQCZQBYBJD-PBDKAQRYSA-N 1 1 444.531 3.763 1 30 IHEFMO CCc1cc2c(nc1CC)CC[N@@H+](CC/C(C)=N/OC[C@@H](O)COCc1ccco1)C2 ZINC000007998405 562948772 /nfs/dbraw/zinc/94/87/72/562948772.db2.gz JADOJWDKKABJCN-AFDYPQSWSA-N 1 1 429.561 3.518 1 30 IHEFMO N#Cc1ccc2c(c1)c(C1=CC[N@@H+](CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 ZINC000013452436 562987459 /nfs/dbraw/zinc/98/74/59/562987459.db2.gz XIIDUDUKMUCPBP-UHFFFAOYSA-N 1 1 429.499 3.756 1 30 IHEFMO C[C@@H](C[N@@H+](C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]21)[C@H](O)c1ccccc1 ZINC000013815036 563009322 /nfs/dbraw/zinc/00/93/22/563009322.db2.gz UIRJEEIPORNOGR-URLYFRGOSA-N 1 1 427.585 3.815 1 30 IHEFMO C[NH+](C)CCCNc1nc([N-]N=Cc2nccn2Cc2ccc(F)cc2)[nH+]c2ccccc21 ZINC000084709036 563177106 /nfs/dbraw/zinc/17/71/06/563177106.db2.gz FCSQFQASACWRSH-LQKURTRISA-N 1 1 446.534 3.823 1 30 IHEFMO CC(C)N1C(=O)C(=O)N=C1NC(Nc1ccc(Cl)c(Cl)c1)=[NH+]Cc1ccccc1 ZINC000066079790 563157844 /nfs/dbraw/zinc/15/78/44/563157844.db2.gz GOPYAZHJXOGFRS-UHFFFAOYSA-N 1 1 432.311 3.684 1 30 IHEFMO Cc1ccc(Cn2ccnc2C=N[N-]c2nc(NCC[NH+](C)C)c3ccccc3[nH+]2)cc1 ZINC000084709885 563177229 /nfs/dbraw/zinc/17/72/29/563177229.db2.gz JJSWSEZITYTNRN-JVWAILMASA-N 1 1 428.544 3.603 1 30 IHEFMO CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)[N@H+]3CCCCN(C(=O)NC4CCCC4)C[C@H]23)cc1 ZINC000095874658 563194862 /nfs/dbraw/zinc/19/48/62/563194862.db2.gz QPPNEABBQVSISX-CYXNTTPDSA-N 1 1 437.628 3.961 1 30 IHEFMO C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]21C=C[C@](OC)([C@@H]3O5)[C@@H]([C@@](C)(O)CCC)C1 ZINC000004172335 562942443 /nfs/dbraw/zinc/94/24/43/562942443.db2.gz OSQIRUUENNTOQL-GCZKJHQNSA-N 1 1 437.580 3.720 1 30 in-man IHEFMO C[C@@H](C[N@@H+](C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21)[C@H](O)c1ccccc1 ZINC000005747121 562944646 /nfs/dbraw/zinc/94/46/46/562944646.db2.gz UIRJEEIPORNOGR-UGRUGLNPSA-N 1 1 427.585 3.815 1 30 IHEFMO N#Cc1cccc2c(C3=CC[N@@H+](CC[C@H]4OCCc5cc(C(N)=O)ccc54)CC3)c[nH]c21 ZINC000026494008 563032500 /nfs/dbraw/zinc/03/25/00/563032500.db2.gz PPSMJBTUSUDLMF-XMMPIXPASA-N 1 1 426.520 3.932 1 30 IHEFMO C[NH+](C)CCCNc1nc([N-]N=Cc2nccn2Cc2ccccc2)[nH+]c2ccccc21 ZINC000084709031 563177103 /nfs/dbraw/zinc/17/71/03/563177103.db2.gz DSOKWFQADJXQPZ-WPWMEQJKSA-N 1 1 428.544 3.684 1 30 IHEFMO COc1ccc(C[C@@H]2CCC[N@H+]2C[C@@H](O)COc2cccc(Cl)c2C#N)cc1OC ZINC000006717365 562948252 /nfs/dbraw/zinc/94/82/52/562948252.db2.gz UXMPLGRGCVURLV-ZWKOTPCHSA-N 1 1 430.932 3.676 1 30 IHEFMO C=CC[C@@H]1C=C[C@H](O/N=C(\C)CC[N@@H+]2CCc3nc(CC)c(CC)cc3C2)[C@H](CO)O1 ZINC000007998404 562948777 /nfs/dbraw/zinc/94/87/77/562948777.db2.gz QQAZBJYJGWZXIR-BBKAIUBHSA-N 1 1 427.589 3.608 1 30 IHEFMO COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CC[N@H+]2Cc2ccncc2)[C@@H](CO)N3)cc1 ZINC000095668193 563194412 /nfs/dbraw/zinc/19/44/12/563194412.db2.gz MAGCYJKIMYSXIS-XSBVVTFOSA-N 1 1 425.532 3.840 1 30 IHEFMO C[N@H+](CC(=O)N1CCN([C@@H](C#N)c2cccnc2)CC1)C(c1ccccc1)c1ccccc1 ZINC000013729251 563001645 /nfs/dbraw/zinc/00/16/45/563001645.db2.gz WEPXFVXCYUTLIF-VWLOTQADSA-N 1 1 439.563 3.512 1 30 IHEFMO C[N@@H+](CC(=O)N1CCN([C@@H](C#N)c2cccnc2)CC1)C(c1ccccc1)c1ccccc1 ZINC000013729251 563001646 /nfs/dbraw/zinc/00/16/46/563001646.db2.gz WEPXFVXCYUTLIF-VWLOTQADSA-N 1 1 439.563 3.512 1 30 IHEFMO Cc1ccc2c(c1)NC[C@@]21CC[N@H+](C[C@@H](O)C2CCN(c3cc(C#N)ccn3)CC2)C[C@@H]1C ZINC000045325201 563131008 /nfs/dbraw/zinc/13/10/08/563131008.db2.gz NNHOKWHGUQVATC-FBQMUFCQSA-N 1 1 445.611 3.544 1 30 IHEFMO C[C@@H](C[N@@H+](C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21)[C@H](O)c1ccccc1 ZINC000005747117 562944606 /nfs/dbraw/zinc/94/46/06/562944606.db2.gz UIRJEEIPORNOGR-MFWLTHELSA-N 1 1 427.585 3.815 1 30 IHEFMO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2ccccc2)CC3)c1 ZINC000028649798 563061079 /nfs/dbraw/zinc/06/10/79/563061079.db2.gz DRPGQYSTMQANNY-YEEIMHOPSA-N 1 1 444.579 3.969 1 30 IHEFMO COc1ccc(CNc2c(CO)c[nH+]c3c2cc(C#N)cc3N2CCOCC2)cc1Cl ZINC000095589970 563189830 /nfs/dbraw/zinc/18/98/30/563189830.db2.gz AOSQOVNSDOMLNJ-UHFFFAOYSA-N 1 1 438.915 3.709 1 30 IHEFMO Cc1ccc2c(c1)NC[C@]21CC[N@H+](C[C@@H](O)C2CCN(c3cc(C#N)ccn3)CC2)C[C@@H]1C ZINC000045325204 563131011 /nfs/dbraw/zinc/13/10/11/563131011.db2.gz NNHOKWHGUQVATC-FESMNKHTSA-N 1 1 445.611 3.544 1 30 IHEFMO CN(C)C[C@@H]1CCC[N@@H+]1Cc1ccccc1-c1cnn(C)c(=O)c1Oc1cccc(C#N)c1 ZINC000045190630 563123545 /nfs/dbraw/zinc/12/35/45/563123545.db2.gz WOKFJPHXHPNZPM-NRFANRHFSA-N 1 1 443.551 3.637 1 30 IHEFMO CN(C)C[C@@H]1CCC[N@H+]1Cc1ccccc1-c1cnn(C)c(=O)c1Oc1cccc(C#N)c1 ZINC000045190630 563123546 /nfs/dbraw/zinc/12/35/46/563123546.db2.gz WOKFJPHXHPNZPM-NRFANRHFSA-N 1 1 443.551 3.637 1 30 IHEFMO N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCN(CCc3c[nH+]cn3C2)CC1=O ZINC000052957129 563140938 /nfs/dbraw/zinc/14/09/38/563140938.db2.gz QAQOQARNGPJYIW-UHFFFAOYSA-N 1 1 449.514 3.953 1 30 IHEFMO COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CC[N@H+]2Cc2ccncc2)[C@H](CO)N3)cc1 ZINC000095667539 563194331 /nfs/dbraw/zinc/19/43/31/563194331.db2.gz MAGCYJKIMYSXIS-DURWQBQJSA-N 1 1 425.532 3.840 1 30 IHEFMO COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@@H+](CCCOc3ccc(C#N)cc3)C1)CC2 ZINC000013558928 562993702 /nfs/dbraw/zinc/99/37/02/562993702.db2.gz QHVINNXSAZRUKM-OAQYLSRUSA-N 1 1 449.551 3.507 1 30 IHEFMO C=CC[NH+]1CCN(/C=C2\N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 ZINC000039215746 563098876 /nfs/dbraw/zinc/09/88/76/563098876.db2.gz PWPRDAGQDXGQDT-FXBPSFAMSA-N 1 1 445.954 3.581 1 30 IHEFMO CCOc1ccc(-c2cc3c(ncn3CC[NH+]3CCOCC3)c(C#N)n2)cc1C(F)(F)F ZINC000043153889 563119160 /nfs/dbraw/zinc/11/91/60/563119160.db2.gz IAWRDJJFHSITBE-UHFFFAOYSA-N 1 1 445.445 3.720 1 30 IHEFMO CCC[N@H+](Cc1cncn1Cc1ccc(C#N)cc1)[C@@H]1CCN(Cc2ccccc2)C1=O ZINC000072172127 563165016 /nfs/dbraw/zinc/16/50/16/563165016.db2.gz OFWMOMTWUUKYMP-RUZDIDTESA-N 1 1 427.552 3.816 1 30 IHEFMO CCC[N@@H+](Cc1cncn1Cc1ccc(C#N)cc1)[C@@H]1CCN(Cc2ccccc2)C1=O ZINC000072172127 563165017 /nfs/dbraw/zinc/16/50/17/563165017.db2.gz OFWMOMTWUUKYMP-RUZDIDTESA-N 1 1 427.552 3.816 1 30 IHEFMO O=C1c2[nH]cc3c2C(=[NH+]CC3)C2=C1NCCc1cc(Br)cc(Br)c12 ZINC000001618510 562923191 /nfs/dbraw/zinc/92/31/91/562923191.db2.gz YOVSMQBSDFCADZ-UHFFFAOYSA-N 1 1 447.130 3.638 1 30 IHEFMO Cc1[nH]nc2ccc(-c3cc(OC[C@@H]([NH3+])Cc4ccccc4)cnc3C#CCCO)cc12 ZINC000045354506 563132505 /nfs/dbraw/zinc/13/25/05/563132505.db2.gz PMHKZESZKHZCSN-NRFANRHFSA-N 1 1 426.520 3.616 1 30 IHEFMO