smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCc1nc(CN2CCC(CCC(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)CC2)c[nH]1 ZINC000012203629 521295943 /nfs/dbraw/zinc/29/59/43/521295943.db2.gz MEIQRRFMXVPKPB-DEOSSOPVSA-N 1 3 451.659 4.135 50 0 JIAAHO CCCCc1nc(CN2CCC(CCC(=O)N[C@H]3CC[N@@H+](Cc4ccccc4)C3)CC2)c[nH]1 ZINC000012203629 521295952 /nfs/dbraw/zinc/29/59/52/521295952.db2.gz MEIQRRFMXVPKPB-DEOSSOPVSA-N 1 3 451.659 4.135 50 0 JIAAHO COCC[N@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2cn(C)nc2C)CC1 ZINC000014888434 523760749 /nfs/dbraw/zinc/76/07/49/523760749.db2.gz BOVLZFOKJUJWQE-MUUNZHRXSA-N 1 3 461.654 4.095 50 0 JIAAHO COCC[N@@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2cn(C)nc2C)CC1 ZINC000014888434 523760755 /nfs/dbraw/zinc/76/07/55/523760755.db2.gz BOVLZFOKJUJWQE-MUUNZHRXSA-N 1 3 461.654 4.095 50 0 JIAAHO CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCC([NH+]5CCCCC5)CC4)ccc3n2)CC1 ZINC000020153640 555673139 /nfs/dbraw/zinc/67/31/39/555673139.db2.gz ZKQGCODGCQNWIA-UHFFFAOYSA-N 1 3 480.726 4.332 50 0 JIAAHO CCN1CCN(c2cc(C)c3cc(NC(=S)NCC[N@H+](C)Cc4ccccc4)ccc3n2)CC1 ZINC000020153673 555672967 /nfs/dbraw/zinc/67/29/67/555672967.db2.gz FBONWBMLAZMRQS-UHFFFAOYSA-N 1 3 476.694 4.104 50 0 JIAAHO CCN1CCN(c2cc(C)c3cc(NC(=S)NCC[N@@H+](C)Cc4ccccc4)ccc3n2)CC1 ZINC000020153673 555672969 /nfs/dbraw/zinc/67/29/69/555672969.db2.gz FBONWBMLAZMRQS-UHFFFAOYSA-N 1 3 476.694 4.104 50 0 JIAAHO Cc1ccc(C[NH2+]Cc2cccn2-c2nnc(N3CCN(C4CCCCC4)CC3)s2)cc1 ZINC000020576571 555831127 /nfs/dbraw/zinc/83/11/27/555831127.db2.gz IUPXHTOAHZUREC-UHFFFAOYSA-N 1 3 450.656 4.382 50 0 JIAAHO COc1ccc(C[N@H+](C)CC2CCN(CCc3ccc(F)cc3)CC2)cc1Cn1cccn1 ZINC000012028138 555886276 /nfs/dbraw/zinc/88/62/76/555886276.db2.gz DSOGQCRYBVXYJV-UHFFFAOYSA-N 1 3 450.602 4.466 50 0 JIAAHO COc1ccc(C[N@@H+](C)CC2CCN(CCc3ccc(F)cc3)CC2)cc1Cn1cccn1 ZINC000012028138 555886280 /nfs/dbraw/zinc/88/62/80/555886280.db2.gz DSOGQCRYBVXYJV-UHFFFAOYSA-N 1 3 450.602 4.466 50 0 JIAAHO COCC[N@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(CO)o2)CC1 ZINC000012152666 555926718 /nfs/dbraw/zinc/92/67/18/555926718.db2.gz DKNLVUQEHMXAAJ-MUUNZHRXSA-N 1 3 463.622 4.139 50 0 JIAAHO COCC[N@@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(CO)o2)CC1 ZINC000012152666 555926720 /nfs/dbraw/zinc/92/67/20/555926720.db2.gz DKNLVUQEHMXAAJ-MUUNZHRXSA-N 1 3 463.622 4.139 50 0 JIAAHO COc1ccc(Br)cc1C(=O)NCCCN(C)CCC[N@H+](C)Cc1ccccc1 ZINC000013956831 555661560 /nfs/dbraw/zinc/66/15/60/555661560.db2.gz PHXICNODYFDGFK-UHFFFAOYSA-N 1 3 462.432 4.032 50 0 JIAAHO COc1ccc(Br)cc1C(=O)NCCCN(C)CCC[N@@H+](C)Cc1ccccc1 ZINC000013956831 555661563 /nfs/dbraw/zinc/66/15/63/555661563.db2.gz PHXICNODYFDGFK-UHFFFAOYSA-N 1 3 462.432 4.032 50 0 JIAAHO O=c1c2c3c(sc2ncn1CCc1ccccc1Cl)C[C@@H]([NH2+]CCCN1CCCC1)CC3 ZINC000015068879 555868725 /nfs/dbraw/zinc/86/87/25/555868725.db2.gz HPZYSTYZPIMGLH-IBGZPJMESA-N 1 3 471.070 4.287 50 0 JIAAHO O=c1c2c3c(sc2ncn1CCc1ccccc1Cl)C[C@@H](NCCC[NH+]1CCCC1)CC3 ZINC000015068879 555868728 /nfs/dbraw/zinc/86/87/28/555868728.db2.gz HPZYSTYZPIMGLH-IBGZPJMESA-N 1 3 471.070 4.287 50 0 JIAAHO C[NH+](C)CCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccccc2Cl)CC1 ZINC000064666600 569623868 /nfs/dbraw/zinc/62/38/68/569623868.db2.gz YSLFMYMVUGZFBM-UHFFFAOYSA-N 1 3 453.030 4.233 50 0 JIAAHO CCN1CCC(N(CCC[NH+]2CCC(C)CC2)C(=O)Nc2cc(OC)c(OC)c(OC)c2)CC1 ZINC000015679780 555946843 /nfs/dbraw/zinc/94/68/43/555946843.db2.gz ZLGNKLQDNQNVFG-UHFFFAOYSA-N 1 3 476.662 4.153 50 0 JIAAHO CCC[C@@]1(C2CCN(Cc3cc(C)c(OC)cc3C)CC2)NC(=O)N(CC[C@@H]2CCC[N@@H+]2C)C1=O ZINC000014982181 520959653 /nfs/dbraw/zinc/95/96/53/520959653.db2.gz BNCYAXLSPAJDBI-CUBQBAPOSA-N 1 3 484.685 4.099 50 0 JIAAHO CCC[C@@]1(C2CCN(Cc3cc(C)c(OC)cc3C)CC2)NC(=O)N(CC[C@@H]2CCC[N@H+]2C)C1=O ZINC000014982181 520959666 /nfs/dbraw/zinc/95/96/66/520959666.db2.gz BNCYAXLSPAJDBI-CUBQBAPOSA-N 1 3 484.685 4.099 50 0 JIAAHO CCn1cc(CN2CCC([C@@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)c(C)n1 ZINC000012245408 523368371 /nfs/dbraw/zinc/36/83/71/523368371.db2.gz OZOUMGBQKOHYNM-HHHXNRCGSA-N 1 3 466.649 4.348 50 0 JIAAHO CCn1cc(CN2CCC([C@@H](Cc3ccccc3F)[N@@H+](C)Cc3cn(C)nc3C)CC2)c(C)n1 ZINC000012245408 523368377 /nfs/dbraw/zinc/36/83/77/523368377.db2.gz OZOUMGBQKOHYNM-HHHXNRCGSA-N 1 3 466.649 4.348 50 0 JIAAHO COCC[N@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2cn(C)nc2C)CC1 ZINC000014888432 523761098 /nfs/dbraw/zinc/76/10/98/523761098.db2.gz BOVLZFOKJUJWQE-NDEPHWFRSA-N 1 3 461.654 4.095 50 0 JIAAHO COCC[N@@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2cn(C)nc2C)CC1 ZINC000014888432 523761108 /nfs/dbraw/zinc/76/11/08/523761108.db2.gz BOVLZFOKJUJWQE-NDEPHWFRSA-N 1 3 461.654 4.095 50 0 JIAAHO CN1CCCCC[C@H]1C(=O)NCCOc1cccc(C[N@H+](C)Cc2cccc3cccnc32)c1 ZINC000012283556 555948659 /nfs/dbraw/zinc/94/86/59/555948659.db2.gz PXXLZIHZSLQOSN-SANMLTNESA-N 1 3 460.622 4.236 50 0 JIAAHO CN1CCCCC[C@H]1C(=O)NCCOc1cccc(C[N@@H+](C)Cc2cccc3cccnc32)c1 ZINC000012283556 555948663 /nfs/dbraw/zinc/94/86/63/555948663.db2.gz PXXLZIHZSLQOSN-SANMLTNESA-N 1 3 460.622 4.236 50 0 JIAAHO COc1cccc([C@@H]2C[N@H+](Cc3ccc(C)o3)C[C@H]2CN(CCN2CCCC2)C(=O)C(C)C)c1 ZINC000034760476 569657681 /nfs/dbraw/zinc/65/76/81/569657681.db2.gz HEFSDOLFADKEFO-IGKIAQTJSA-N 1 3 467.654 4.393 50 0 JIAAHO COc1cccc([C@@H]2C[N@@H+](Cc3ccc(C)o3)C[C@H]2CN(CCN2CCCC2)C(=O)C(C)C)c1 ZINC000034760476 569657683 /nfs/dbraw/zinc/65/76/83/569657683.db2.gz HEFSDOLFADKEFO-IGKIAQTJSA-N 1 3 467.654 4.393 50 0 JIAAHO CN(C(=O)Nc1ccc(-c2ccc(NC(=O)N(C)C3CC[NH+](C)CC3)cc2)cc1)C1CCN(C)CC1 ZINC000040545855 569830219 /nfs/dbraw/zinc/83/02/19/569830219.db2.gz JSEJFEDVZDDWSB-UHFFFAOYSA-N 1 3 492.668 4.469 50 0 JIAAHO CCN1CCN(c2cc(C)c3cc(NC(=S)NCCC[NH+]4CCC(C)CC4)ccc3n2)CC1 ZINC000020153589 555672718 /nfs/dbraw/zinc/67/27/18/555672718.db2.gz JTPPAYCBSRPEQV-UHFFFAOYSA-N 1 3 468.715 4.094 50 0 JIAAHO Cc1nn(C)cc1C[N@H+](C)[C@H](Cc1ccc(F)cc1)C1CCN(Cc2ccc(OCCO)cc2)CC1 ZINC000014953850 527691445 /nfs/dbraw/zinc/69/14/45/527691445.db2.gz OLMYRPCPHVRBOR-GDLZYMKVSA-N 1 3 494.655 4.194 50 0 JIAAHO Cc1nn(C)cc1C[N@@H+](C)[C@H](Cc1ccc(F)cc1)C1CCN(Cc2ccc(OCCO)cc2)CC1 ZINC000014953850 527691447 /nfs/dbraw/zinc/69/14/47/527691447.db2.gz OLMYRPCPHVRBOR-GDLZYMKVSA-N 1 3 494.655 4.194 50 0 JIAAHO Cc1ccc(CC[NH2+]Cc2cccn2-c2nnc(N3CCN(C4CCCCC4)CC3)s2)cc1 ZINC000009265764 555041616 /nfs/dbraw/zinc/04/16/16/555041616.db2.gz RUOIBRJSCZAUOM-UHFFFAOYSA-N 1 3 464.683 4.424 50 0 JIAAHO CN(C)CCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]CC1(c2ccccc2)CCCCC1)C3 ZINC000012130910 555911892 /nfs/dbraw/zinc/91/18/92/555911892.db2.gz DUPJPQYAURXZFN-OAQYLSRUSA-N 1 3 464.679 4.369 50 0 JIAAHO CC[NH+](CC)CCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000065314998 569672616 /nfs/dbraw/zinc/67/26/16/569672616.db2.gz DNFXIFNLRBICMT-UHFFFAOYSA-N 1 3 464.629 4.499 50 0 JIAAHO CCCN1CCC([NH2+][C@@H]2C[C@@H](C(=O)N(CC)CC)N(Cc3cccc4ccccc43)C2)CC1 ZINC000020995418 195264264 /nfs/dbraw/zinc/26/42/64/195264264.db2.gz MUIIXPRGTANJJN-VPUSJEBWSA-N 1 3 450.671 4.115 50 0 JIAAHO CCC[NH+]1CCC(N[C@@H]2C[C@@H](C(=O)N(CC)CC)N(Cc3cccc4ccccc43)C2)CC1 ZINC000020995418 195264267 /nfs/dbraw/zinc/26/42/67/195264267.db2.gz MUIIXPRGTANJJN-VPUSJEBWSA-N 1 3 450.671 4.115 50 0 JIAAHO COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)cc1 ZINC000058104776 195364913 /nfs/dbraw/zinc/36/49/13/195364913.db2.gz FUPJPLNGHIBSQL-UHFFFAOYSA-N 1 3 474.649 4.451 50 0 JIAAHO COc1ccccc1CC[NH2+]Cc1cccn1-c1nnc(N2CCN(C3CCCCC3)CC2)s1 ZINC000009265778 555041568 /nfs/dbraw/zinc/04/15/68/555041568.db2.gz RIWLYONDEOUTQB-UHFFFAOYSA-N 1 3 480.682 4.124 50 0 JIAAHO CC[NH+](CC)CCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000015865856 556042506 /nfs/dbraw/zinc/04/25/06/556042506.db2.gz HWYBJGGMFIDEGG-UHFFFAOYSA-N 1 3 464.629 4.499 50 0 JIAAHO CC[NH+](CC)CCNC(=O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCC[C@@H](C)C1 ZINC000020271787 555748944 /nfs/dbraw/zinc/74/89/44/555748944.db2.gz BDLDTBZLZWLYLE-OAQYLSRUSA-N 1 3 481.637 4.151 50 0 JIAAHO COCC[N@H+](Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(CO)o2)CC1 ZINC000015002729 555847573 /nfs/dbraw/zinc/84/75/73/555847573.db2.gz GTRZVZVTPPLRLQ-NDEPHWFRSA-N 1 3 463.622 4.139 50 0 JIAAHO COCC[N@@H+](Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(CO)o2)CC1 ZINC000015002729 555847577 /nfs/dbraw/zinc/84/75/77/555847577.db2.gz GTRZVZVTPPLRLQ-NDEPHWFRSA-N 1 3 463.622 4.139 50 0 JIAAHO Cc1nn(C)cc1C[N@H+](C)[C@@H](Cc1ccc(F)cc1)C1CCN(Cc2ccc(OCCO)cc2)CC1 ZINC000014953846 527691857 /nfs/dbraw/zinc/69/18/57/527691857.db2.gz OLMYRPCPHVRBOR-LJAQVGFWSA-N 1 3 494.655 4.194 50 0 JIAAHO Cc1nn(C)cc1C[N@@H+](C)[C@@H](Cc1ccc(F)cc1)C1CCN(Cc2ccc(OCCO)cc2)CC1 ZINC000014953846 527691859 /nfs/dbraw/zinc/69/18/59/527691859.db2.gz OLMYRPCPHVRBOR-LJAQVGFWSA-N 1 3 494.655 4.194 50 0 JIAAHO c1cc(CNCCC[NH+]2CCCCCC2)n(-c2nnc(N3CCN(Cc4ccccc4)CC3)s2)c1 ZINC000009265753 555041705 /nfs/dbraw/zinc/04/17/05/555041705.db2.gz UWUMGSWVRIIEDW-UHFFFAOYSA-N 1 3 493.725 4.007 50 0 JIAAHO CN(C)CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014539031 555828675 /nfs/dbraw/zinc/82/86/75/555828675.db2.gz KRXGHEFRIOFJRU-WIOPSUGQSA-N 1 3 463.597 4.174 50 0 JIAAHO CN(C)CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014539031 555828677 /nfs/dbraw/zinc/82/86/77/555828677.db2.gz KRXGHEFRIOFJRU-WIOPSUGQSA-N 1 3 463.597 4.174 50 0 JIAAHO COc1cc(CN2CCC(C(=O)NCC(C)(C)C[NH+](C)C)CC2)ccc1OCc1ccccc1 ZINC000006133867 554505652 /nfs/dbraw/zinc/50/56/52/554505652.db2.gz VEZITLDUWWXDKG-UHFFFAOYSA-N 1 3 467.654 4.190 50 0 JIAAHO CCC[C@]1(C2CCN(Cc3cc(C)c(OC)cc3C)CC2)NC(=O)N(CC[C@H]2CCC[N@@H+]2C)C1=O ZINC000014982187 521313757 /nfs/dbraw/zinc/31/37/57/521313757.db2.gz BNCYAXLSPAJDBI-UFHPHHKVSA-N 1 3 484.685 4.099 50 0 JIAAHO CCC[C@]1(C2CCN(Cc3cc(C)c(OC)cc3C)CC2)NC(=O)N(CC[C@H]2CCC[N@H+]2C)C1=O ZINC000014982187 521313764 /nfs/dbraw/zinc/31/37/64/521313764.db2.gz BNCYAXLSPAJDBI-UFHPHHKVSA-N 1 3 484.685 4.099 50 0 JIAAHO C[C@@H](C1CCN(C(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3F)C2)CC1)[NH+]1CCOCC1 ZINC000014883694 524337522 /nfs/dbraw/zinc/33/75/22/524337522.db2.gz GXOHYBFAOQOUPM-DWACAAAGSA-N 1 3 495.639 4.111 50 0 JIAAHO COCC[N@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(CO)o2)CC1 ZINC000012152665 555926691 /nfs/dbraw/zinc/92/66/91/555926691.db2.gz DKNLVUQEHMXAAJ-NDEPHWFRSA-N 1 3 463.622 4.139 50 0 JIAAHO COCC[N@@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(CO)o2)CC1 ZINC000012152665 555926694 /nfs/dbraw/zinc/92/66/94/555926694.db2.gz DKNLVUQEHMXAAJ-NDEPHWFRSA-N 1 3 463.622 4.139 50 0 JIAAHO CCCN1CCC([NH2+][C@H]2C[C@@H](C(=O)N(CC)CC)N(Cc3cccc4ccccc43)C2)CC1 ZINC000023363096 556049878 /nfs/dbraw/zinc/04/98/78/556049878.db2.gz MUIIXPRGTANJJN-BDYUSTAISA-N 1 3 450.671 4.115 50 0 JIAAHO CCC[NH+]1CCC(N[C@H]2C[C@@H](C(=O)N(CC)CC)N(Cc3cccc4ccccc43)C2)CC1 ZINC000023363096 556049882 /nfs/dbraw/zinc/04/98/82/556049882.db2.gz MUIIXPRGTANJJN-BDYUSTAISA-N 1 3 450.671 4.115 50 0 JIAAHO COCC[N@H+](Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(CO)o2)CC1 ZINC000015002732 555847649 /nfs/dbraw/zinc/84/76/49/555847649.db2.gz GTRZVZVTPPLRLQ-MUUNZHRXSA-N 1 3 463.622 4.139 50 0 JIAAHO COCC[N@@H+](Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(CO)o2)CC1 ZINC000015002732 555847652 /nfs/dbraw/zinc/84/76/52/555847652.db2.gz GTRZVZVTPPLRLQ-MUUNZHRXSA-N 1 3 463.622 4.139 50 0 JIAAHO CCOc1ccc(C(=O)NCCCN(C)CCC[N@H+](C)Cc2ccccc2)cc1Br ZINC000057270640 569595148 /nfs/dbraw/zinc/59/51/48/569595148.db2.gz RQAJEDKYVHJCLC-UHFFFAOYSA-N 1 3 476.459 4.422 50 0 JIAAHO CCOc1ccc(C(=O)NCCCN(C)CCC[N@@H+](C)Cc2ccccc2)cc1Br ZINC000057270640 569595149 /nfs/dbraw/zinc/59/51/49/569595149.db2.gz RQAJEDKYVHJCLC-UHFFFAOYSA-N 1 3 476.459 4.422 50 0 JIAAHO CCC[C@@]1(C2CCN(Cc3cc(C)c(OC)cc3C)CC2)NC(=O)N(CC[C@H]2CCC[N@@H+]2C)C1=O ZINC000014982185 520958984 /nfs/dbraw/zinc/95/89/84/520958984.db2.gz BNCYAXLSPAJDBI-YWEHKCAJSA-N 1 3 484.685 4.099 50 0 JIAAHO CCC[C@@]1(C2CCN(Cc3cc(C)c(OC)cc3C)CC2)NC(=O)N(CC[C@H]2CCC[N@H+]2C)C1=O ZINC000014982185 520958992 /nfs/dbraw/zinc/95/89/92/520958992.db2.gz BNCYAXLSPAJDBI-YWEHKCAJSA-N 1 3 484.685 4.099 50 0 JIAAHO COc1cccc([C@@H]2C[N@H+](Cc3ccc(C)o3)C[C@@H]2CN(CCN2CCCC2)C(=O)C(C)C)c1 ZINC000034760470 569657694 /nfs/dbraw/zinc/65/76/94/569657694.db2.gz HEFSDOLFADKEFO-SQHAQQRYSA-N 1 3 467.654 4.393 50 0 JIAAHO COc1cccc([C@@H]2C[N@@H+](Cc3ccc(C)o3)C[C@@H]2CN(CCN2CCCC2)C(=O)C(C)C)c1 ZINC000034760470 569657696 /nfs/dbraw/zinc/65/76/96/569657696.db2.gz HEFSDOLFADKEFO-SQHAQQRYSA-N 1 3 467.654 4.393 50 0 JIAAHO CCn1cc(CN2CCC([C@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)c(C)n1 ZINC000012245409 523368003 /nfs/dbraw/zinc/36/80/03/523368003.db2.gz OZOUMGBQKOHYNM-MHZLTWQESA-N 1 3 466.649 4.348 50 0 JIAAHO CCn1cc(CN2CCC([C@H](Cc3ccccc3F)[N@@H+](C)Cc3cn(C)nc3C)CC2)c(C)n1 ZINC000012245409 523368012 /nfs/dbraw/zinc/36/80/12/523368012.db2.gz OZOUMGBQKOHYNM-MHZLTWQESA-N 1 3 466.649 4.348 50 0 JIAAHO O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCC(C[NH+]2CCCC2)CC1 ZINC000089779513 569719817 /nfs/dbraw/zinc/71/98/17/569719817.db2.gz NIEUGBIYMJZVGJ-UHFFFAOYSA-N 1 3 495.634 4.125 50 0 JIAAHO CCN1CCN(c2cc(C)c3cc(NC(=S)N4CC[NH+](C5CCCCC5)CC4)ccc3n2)CC1 ZINC000020153633 555673018 /nfs/dbraw/zinc/67/30/18/555673018.db2.gz KDOXHTJDRUHEOY-UHFFFAOYSA-N 1 3 480.726 4.332 50 0 JIAAHO O=C(CN1CCC[N@H+](Cc2ccccc2)CC1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000023354776 556048581 /nfs/dbraw/zinc/04/85/81/556048581.db2.gz BUXOMEYYWHYHAA-UHFFFAOYSA-N 1 3 497.687 4.155 50 0 JIAAHO O=C(CN1CCC[N@@H+](Cc2ccccc2)CC1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000023354776 556048585 /nfs/dbraw/zinc/04/85/85/556048585.db2.gz BUXOMEYYWHYHAA-UHFFFAOYSA-N 1 3 497.687 4.155 50 0 JIAAHO COc1cccc([C@H]2C[N@H+](Cc3ccc(C)o3)C[C@@H]2CN(CCN2CCCC2)C(=O)C(C)C)c1 ZINC000105052489 569852660 /nfs/dbraw/zinc/85/26/60/569852660.db2.gz HEFSDOLFADKEFO-SHQCIBLASA-N 1 3 467.654 4.393 50 0 JIAAHO COc1cccc([C@H]2C[N@@H+](Cc3ccc(C)o3)C[C@@H]2CN(CCN2CCCC2)C(=O)C(C)C)c1 ZINC000105052489 569852661 /nfs/dbraw/zinc/85/26/61/569852661.db2.gz HEFSDOLFADKEFO-SHQCIBLASA-N 1 3 467.654 4.393 50 0 JIAAHO C[C@@H](C1CCN(C(=O)CCN2Cc3ccccc3O[C@@H](c3ccccc3F)C2)CC1)[NH+]1CCOCC1 ZINC000215898703 569877771 /nfs/dbraw/zinc/87/77/71/569877771.db2.gz GXOHYBFAOQOUPM-RBISFHTESA-N 1 3 495.639 4.111 50 0 JIAAHO COc1cccc([C@H]2C[N@H+](Cc3ccc(C)o3)C[C@H]2CN(CCN2CCCC2)C(=O)C(C)C)c1 ZINC000248075688 570073584 /nfs/dbraw/zinc/07/35/84/570073584.db2.gz HEFSDOLFADKEFO-RPLLCQBOSA-N 1 3 467.654 4.393 50 0 JIAAHO COc1cccc([C@H]2C[N@@H+](Cc3ccc(C)o3)C[C@H]2CN(CCN2CCCC2)C(=O)C(C)C)c1 ZINC000248075688 570073585 /nfs/dbraw/zinc/07/35/85/570073585.db2.gz HEFSDOLFADKEFO-RPLLCQBOSA-N 1 3 467.654 4.393 50 0 JIAAHO CC[C@@H](C)[NH2+]CC(=O)Nc1ccc2oc(-c3ccc(NC(=O)CN[C@@H](C)CC)cc3)nc2c1 ZINC000004326986 522227961 /nfs/dbraw/zinc/22/79/61/522227961.db2.gz QUJPHEWRQFVCKY-DLBZAZTESA-N 1 3 451.571 4.148 50 0 JIAAHO CC[C@@H](C)NCC(=O)Nc1ccc2oc(-c3ccc(NC(=O)C[NH2+][C@@H](C)CC)cc3)nc2c1 ZINC000004326986 522227972 /nfs/dbraw/zinc/22/79/72/522227972.db2.gz QUJPHEWRQFVCKY-DLBZAZTESA-N 1 3 451.571 4.148 50 0 JIAAHO CN1CCCCC[C@@H]1C(=O)NCCOc1cccc(C[N@H+](C)Cc2cccc3cccnc32)c1 ZINC000012283558 555948598 /nfs/dbraw/zinc/94/85/98/555948598.db2.gz PXXLZIHZSLQOSN-AREMUKBSSA-N 1 3 460.622 4.236 50 0 JIAAHO CN1CCCCC[C@@H]1C(=O)NCCOc1cccc(C[N@@H+](C)Cc2cccc3cccnc32)c1 ZINC000012283558 555948600 /nfs/dbraw/zinc/94/86/00/555948600.db2.gz PXXLZIHZSLQOSN-AREMUKBSSA-N 1 3 460.622 4.236 50 0 JIAAHO CCCCc1nc(CN2CCC(CCC(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)CC2)c[nH]1 ZINC000012203623 521296029 /nfs/dbraw/zinc/29/60/29/521296029.db2.gz MEIQRRFMXVPKPB-XMMPIXPASA-N 1 3 451.659 4.135 50 0 JIAAHO CCCCc1nc(CN2CCC(CCC(=O)N[C@@H]3CC[N@@H+](Cc4ccccc4)C3)CC2)c[nH]1 ZINC000012203623 521296039 /nfs/dbraw/zinc/29/60/39/521296039.db2.gz MEIQRRFMXVPKPB-XMMPIXPASA-N 1 3 451.659 4.135 50 0 JIAAHO CCC[C@]1(C2CCN(Cc3cc(C)c(OC)cc3C)CC2)NC(=O)N(CC[C@@H]2CCC[N@@H+]2C)C1=O ZINC000014982183 521314080 /nfs/dbraw/zinc/31/40/80/521314080.db2.gz BNCYAXLSPAJDBI-RBJSKKJNSA-N 1 3 484.685 4.099 50 0 JIAAHO CCC[C@]1(C2CCN(Cc3cc(C)c(OC)cc3C)CC2)NC(=O)N(CC[C@@H]2CCC[N@H+]2C)C1=O ZINC000014982183 521314084 /nfs/dbraw/zinc/31/40/84/521314084.db2.gz BNCYAXLSPAJDBI-RBJSKKJNSA-N 1 3 484.685 4.099 50 0 JIAAHO C[C@H](C1CCN(C(=O)CCN2Cc3ccccc3O[C@@H](c3ccccc3F)C2)CC1)[NH+]1CCOCC1 ZINC000215898755 569877715 /nfs/dbraw/zinc/87/77/15/569877715.db2.gz GXOHYBFAOQOUPM-SKCUWOTOSA-N 1 3 495.639 4.111 50 0 JIAAHO CCC[NH+]1CCC(N2C[C@H](NCc3ccc(-c4ccccc4)cc3)C[C@H]2C(=O)NC(C)C)CC1 ZINC000020452187 519844410 /nfs/dbraw/zinc/84/44/10/519844410.db2.gz PSRJMPHYZDIHLT-IAPPQJPRSA-N 1 3 462.682 4.285 50 0 JIAAHO CN(C)CCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]CC1(c2ccccc2)CCCCC1)C3 ZINC000012130903 555911953 /nfs/dbraw/zinc/91/19/53/555911953.db2.gz DUPJPQYAURXZFN-NRFANRHFSA-N 1 3 464.679 4.369 50 0 JIAAHO C[C@H](C1CCN(C(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3F)C2)CC1)[NH+]1CCOCC1 ZINC000014883696 526216388 /nfs/dbraw/zinc/21/63/88/526216388.db2.gz GXOHYBFAOQOUPM-DFHRPNOPSA-N 1 3 495.639 4.111 50 0 JIAAHO O=c1c2c3c(sc2ncn1CCc1ccccc1Cl)C[C@H]([NH2+]CCCN1CCCC1)CC3 ZINC000015068881 555868787 /nfs/dbraw/zinc/86/87/87/555868787.db2.gz HPZYSTYZPIMGLH-LJQANCHMSA-N 1 3 471.070 4.287 50 0 JIAAHO O=c1c2c3c(sc2ncn1CCc1ccccc1Cl)C[C@H](NCCC[NH+]1CCCC1)CC3 ZINC000015068881 555868791 /nfs/dbraw/zinc/86/87/91/555868791.db2.gz HPZYSTYZPIMGLH-LJQANCHMSA-N 1 3 471.070 4.287 50 0 JIAAHO CC[C@@H](C)NCC(=O)Nc1ccc(-c2nc3cc(NC(=O)C[NH2+][C@H](C)CC)ccc3o2)cc1 ZINC000004326985 522227112 /nfs/dbraw/zinc/22/71/12/522227112.db2.gz QUJPHEWRQFVCKY-IAGOWNOFSA-N 1 3 451.571 4.148 50 0 JIAAHO CC[C@@H](C)NCC(=O)Nc1ccc2oc(-c3ccc(NC(=O)C[NH2+][C@H](C)CC)cc3)nc2c1 ZINC000004326985 522227116 /nfs/dbraw/zinc/22/71/16/522227116.db2.gz QUJPHEWRQFVCKY-IAGOWNOFSA-N 1 3 451.571 4.148 50 0 JIAAHO COc1cccc(-n2c(SCC[NH+]3CCCC3)nnc2C2CCN(Cc3ccco3)CC2)c1 ZINC000012513043 525749227 /nfs/dbraw/zinc/74/92/27/525749227.db2.gz BJXQFCFOXWNFAZ-UHFFFAOYSA-N 1 3 467.639 4.436 50 0 JIAAHO CC[C@@H](C)NCC(=O)Nc1ccc(-c2nc3cc(NC(=O)C[NH2+][C@@H](C)CC)ccc3o2)cc1 ZINC000004326982 522229067 /nfs/dbraw/zinc/22/90/67/522229067.db2.gz QUJPHEWRQFVCKY-SJORKVTESA-N 1 3 451.571 4.148 50 0 JIAAHO CC[C@@H](C)[NH2+]CC(=O)Nc1ccc(-c2nc3cc(NC(=O)CN[C@@H](C)CC)ccc3o2)cc1 ZINC000004326982 522229071 /nfs/dbraw/zinc/22/90/71/522229071.db2.gz QUJPHEWRQFVCKY-SJORKVTESA-N 1 3 451.571 4.148 50 0 JIAAHO CC[C@H](C)NCC(=O)Nc1ccc(-c2nc3cc(NC(=O)C[NH2+][C@@H](C)CC)ccc3o2)cc1 ZINC000004326983 524003717 /nfs/dbraw/zinc/00/37/17/524003717.db2.gz QUJPHEWRQFVCKY-IRXDYDNUSA-N 1 3 451.571 4.148 50 0 JIAAHO CC[C@H](C)NCC(=O)Nc1ccc2oc(-c3ccc(NC(=O)C[NH2+][C@@H](C)CC)cc3)nc2c1 ZINC000004326983 524003720 /nfs/dbraw/zinc/00/37/20/524003720.db2.gz QUJPHEWRQFVCKY-IRXDYDNUSA-N 1 3 451.571 4.148 50 0 JIAAHO CC[NH+](CC)CCNC(=O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCC[C@H](C)C1 ZINC000020271789 555748984 /nfs/dbraw/zinc/74/89/84/555748984.db2.gz BDLDTBZLZWLYLE-NRFANRHFSA-N 1 3 481.637 4.151 50 0 JIAAHO Cc1ccc(-n2ncc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2C2CC[NH2+]CC2)cc1 ZINC000015772739 555992013 /nfs/dbraw/zinc/99/20/13/555992013.db2.gz ICRCUXZLHIBVKL-UHFFFAOYSA-N 1 3 457.622 4.042 50 0 JIAAHO