smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](CCNC(=O)CCn3cc(S(N)(=O)=O)cn3)CC2)cc1 ZINC000726161123 1072831362 /nfs/dbraw/zinc/83/13/62/1072831362.db2.gz CDCWMAXHMOWIQC-UHFFFAOYSA-N 1 1 436.538 -0.132 20 10 IBCDMO COc1ccc(N2CCN(C(=O)C[N@H+]3CCC[C@@H](CNS(N)(=O)=O)C3)CC2)cc1 ZINC000726882109 1072840198 /nfs/dbraw/zinc/84/01/98/1072840198.db2.gz GTRWKHIEVRGBHR-INIZCTEOSA-N 1 1 425.555 -0.151 20 10 IBCDMO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCC[C@@H](CNS(N)(=O)=O)C3)CC2)cc1 ZINC000726882109 1072840188 /nfs/dbraw/zinc/84/01/88/1072840188.db2.gz GTRWKHIEVRGBHR-INIZCTEOSA-N 1 1 425.555 -0.151 20 10 IBCDMO COc1ccc(N2CCN(C(=O)C[N@H+]3CCC[C@H](CNS(N)(=O)=O)C3)CC2)cc1 ZINC000726882111 1072840169 /nfs/dbraw/zinc/84/01/69/1072840169.db2.gz GTRWKHIEVRGBHR-MRXNPFEDSA-N 1 1 425.555 -0.151 20 10 IBCDMO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCC[C@H](CNS(N)(=O)=O)C3)CC2)cc1 ZINC000726882111 1072840159 /nfs/dbraw/zinc/84/01/59/1072840159.db2.gz GTRWKHIEVRGBHR-MRXNPFEDSA-N 1 1 425.555 -0.151 20 10 IBCDMO NS(=O)(=O)NC[C@@H]1CCC[N@@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000730570716 1073391166 /nfs/dbraw/zinc/39/11/66/1073391166.db2.gz KSYNTNVNOWJNQZ-INIZCTEOSA-N 1 1 443.545 -0.216 20 10 IBCDMO NS(=O)(=O)NC[C@@H]1CCC[N@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000730570716 1073391156 /nfs/dbraw/zinc/39/11/56/1073391156.db2.gz KSYNTNVNOWJNQZ-INIZCTEOSA-N 1 1 443.545 -0.216 20 10 IBCDMO NS(=O)(=O)NC[C@H]1CCC[N@@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000730570718 1073391202 /nfs/dbraw/zinc/39/12/02/1073391202.db2.gz KSYNTNVNOWJNQZ-MRXNPFEDSA-N 1 1 443.545 -0.216 20 10 IBCDMO NS(=O)(=O)NC[C@H]1CCC[N@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000730570718 1073391194 /nfs/dbraw/zinc/39/11/94/1073391194.db2.gz KSYNTNVNOWJNQZ-MRXNPFEDSA-N 1 1 443.545 -0.216 20 10 IBCDMO CCOC(=O)c1cnn2c1[nH]c(C[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1)cc2=O ZINC000734839035 1073474722 /nfs/dbraw/zinc/47/47/22/1073474722.db2.gz VCANBRSQPSFNHH-CABCVRRESA-N 1 1 439.494 -0.801 20 10 IBCDMO CCOC(=O)c1cnn2c1[nH]c(C[NH2+][C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1)cc2=O ZINC000734839037 1073474878 /nfs/dbraw/zinc/47/48/78/1073474878.db2.gz VCANBRSQPSFNHH-GJZGRUSLSA-N 1 1 439.494 -0.801 20 10 IBCDMO CCOC(=O)c1cnn2c1[nH]c(C[NH2+][C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1)cc2=O ZINC000734839039 1073474917 /nfs/dbraw/zinc/47/49/17/1073474917.db2.gz VCANBRSQPSFNHH-HUUCEWRRSA-N 1 1 439.494 -0.801 20 10 IBCDMO CCOC(=O)c1cnn2c1[nH]c(C[NH2+][C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1)cc2=O ZINC000734839042 1073475019 /nfs/dbraw/zinc/47/50/19/1073475019.db2.gz VCANBRSQPSFNHH-LSDHHAIUSA-N 1 1 439.494 -0.801 20 10 IBCDMO COc1ccc(N2CC[NH+](CCNC(=O)C3CCN(S(N)(=O)=O)CC3)CC2)cc1 ZINC000742919636 1073547091 /nfs/dbraw/zinc/54/70/91/1073547091.db2.gz BAKAIBANQRPBGL-UHFFFAOYSA-N 1 1 425.555 -0.151 20 10 IBCDMO COc1ccc(N2CC[NH+](CCNC(=O)CNS(=O)(=O)c3cnn(C)c3)CC2)cc1 ZINC000742920436 1073547143 /nfs/dbraw/zinc/54/71/43/1073547143.db2.gz PTOMTTMIRXZZMV-UHFFFAOYSA-N 1 1 436.538 -0.355 20 10 IBCDMO COc1ccc(N2CC[NH+](C[C@H](O)CN3CCC[C@@H](CNS(N)(=O)=O)C3)CC2)cc1 ZINC000754028671 1072897879 /nfs/dbraw/zinc/89/78/79/1072897879.db2.gz BHLWDMDODMTZOK-HKUYNNGSSA-N 1 1 441.598 -0.317 20 10 IBCDMO COc1ccc(N2CCN(C[C@H](O)C[N@H+]3CCC[C@@H](CNS(N)(=O)=O)C3)CC2)cc1 ZINC000754028671 1072897870 /nfs/dbraw/zinc/89/78/70/1072897870.db2.gz BHLWDMDODMTZOK-HKUYNNGSSA-N 1 1 441.598 -0.317 20 10 IBCDMO COc1ccc(N2CC[NH+](C[C@@H](O)CN3CCC[C@H](CNS(N)(=O)=O)C3)CC2)cc1 ZINC000754028672 1072897738 /nfs/dbraw/zinc/89/77/38/1072897738.db2.gz BHLWDMDODMTZOK-IEBWSBKVSA-N 1 1 441.598 -0.317 20 10 IBCDMO COc1ccc(N2CCN(C[C@@H](O)C[N@H+]3CCC[C@H](CNS(N)(=O)=O)C3)CC2)cc1 ZINC000754028672 1072897727 /nfs/dbraw/zinc/89/77/27/1072897727.db2.gz BHLWDMDODMTZOK-IEBWSBKVSA-N 1 1 441.598 -0.317 20 10 IBCDMO COc1ccc(N2CC[NH+](C[C@H](O)CN3CCC[C@H](CNS(N)(=O)=O)C3)CC2)cc1 ZINC000754028673 1072897829 /nfs/dbraw/zinc/89/78/29/1072897829.db2.gz BHLWDMDODMTZOK-MJGOQNOKSA-N 1 1 441.598 -0.317 20 10 IBCDMO COc1ccc(N2CCN(C[C@H](O)C[N@H+]3CCC[C@H](CNS(N)(=O)=O)C3)CC2)cc1 ZINC000754028673 1072897823 /nfs/dbraw/zinc/89/78/23/1072897823.db2.gz BHLWDMDODMTZOK-MJGOQNOKSA-N 1 1 441.598 -0.317 20 10 IBCDMO COc1ccc(N2CC[NH+](C[C@@H](O)CN3CCC[C@@H](CNS(N)(=O)=O)C3)CC2)cc1 ZINC000754028674 1072897693 /nfs/dbraw/zinc/89/76/93/1072897693.db2.gz BHLWDMDODMTZOK-PKOBYXMFSA-N 1 1 441.598 -0.317 20 10 IBCDMO COc1ccc(N2CCN(C[C@@H](O)C[N@H+]3CCC[C@@H](CNS(N)(=O)=O)C3)CC2)cc1 ZINC000754028674 1072897681 /nfs/dbraw/zinc/89/76/81/1072897681.db2.gz BHLWDMDODMTZOK-PKOBYXMFSA-N 1 1 441.598 -0.317 20 10 IBCDMO COc1ccc(N2CC[NH+](CCNC(=O)CNS(=O)(=O)c3cn(C)cn3)CC2)cc1 ZINC000756101065 1072921689 /nfs/dbraw/zinc/92/16/89/1072921689.db2.gz XRMQQDIHCZQSTN-UHFFFAOYSA-N 1 1 436.538 -0.355 20 10 IBCDMO COc1ccc(N2CC[NH+](C[C@@H](O)CN3C(=O)[C@@H]4CN(C(N)=O)CCN4C3=O)CC2)cc1 ZINC000758220781 1072944043 /nfs/dbraw/zinc/94/40/43/1072944043.db2.gz UERHDIHYAIWFAU-AEFFLSMTSA-N 1 1 446.508 -0.795 20 10 IBCDMO COc1ccc(N2CC[NH+](C[C@H](O)CN3C(=O)[C@H]4CN(C(N)=O)CCN4C3=O)CC2)cc1 ZINC000758220782 1072944166 /nfs/dbraw/zinc/94/41/66/1072944166.db2.gz UERHDIHYAIWFAU-FUHWJXTLSA-N 1 1 446.508 -0.795 20 10 IBCDMO COc1ccc(N2CC[NH+](C[C@@H](O)CN3C(=O)[C@H]4CN(C(N)=O)CCN4C3=O)CC2)cc1 ZINC000758220783 1072943979 /nfs/dbraw/zinc/94/39/79/1072943979.db2.gz UERHDIHYAIWFAU-SJLPKXTDSA-N 1 1 446.508 -0.795 20 10 IBCDMO COc1ccc(N2CC[NH+](C[C@H](O)CN3C(=O)[C@@H]4CN(C(N)=O)CCN4C3=O)CC2)cc1 ZINC000758220784 1072944137 /nfs/dbraw/zinc/94/41/37/1072944137.db2.gz UERHDIHYAIWFAU-WMZOPIPTSA-N 1 1 446.508 -0.795 20 10 IBCDMO COc1ccc(N2CC[NH+](CCNC(=O)NCCNS(=O)(=O)NC(C)C)CC2)cc1 ZINC000758525463 1072948865 /nfs/dbraw/zinc/94/88/65/1072948865.db2.gz UNQACSYTYPGDAL-UHFFFAOYSA-N 1 1 442.586 -0.051 20 10 IBCDMO COc1ccc(N2CC[NH+](CCNC(=O)CN3CCN(S(C)(=O)=O)CC3)CC2)cc1 ZINC000759762529 1072958577 /nfs/dbraw/zinc/95/85/77/1072958577.db2.gz RJQOWEPWJHPGMR-UHFFFAOYSA-N 1 1 439.582 -0.489 20 10 IBCDMO NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)C(=O)NCCC[NH+]3CCOCC3)cc2)C1 ZINC000774468194 1074229679 /nfs/dbraw/zinc/22/96/79/1074229679.db2.gz IQMGNEUENINDMJ-GOSISDBHSA-N 1 1 431.537 -0.157 20 10 IBCDMO NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)C(=O)NCCC[NH+]3CCOCC3)cc2)C1 ZINC000774468201 1074229624 /nfs/dbraw/zinc/22/96/24/1074229624.db2.gz IQMGNEUENINDMJ-SFHVURJKSA-N 1 1 431.537 -0.157 20 10 IBCDMO COc1ccc(N2CCN(CCNC(=O)C(=O)NCCC[NH+]3CCOCC3)CC2)cc1 ZINC000774474627 1074230139 /nfs/dbraw/zinc/23/01/39/1074230139.db2.gz YNNRCBRNIQQYEW-UHFFFAOYSA-N 1 1 433.553 -0.228 20 10 IBCDMO COc1ccc(N2CCN(C(=O)/C=C\C(=O)NC3CC[NH+](CC(N)=O)CC3)CC2)cc1 ZINC000778224011 1072325791 /nfs/dbraw/zinc/32/57/91/1072325791.db2.gz OZXQDILNYPLKPD-SREVYHEPSA-N 1 1 429.521 -0.034 20 10 IBCDMO COc1ccc(N2CCN(C(=O)/C=C/C(=O)NC3CC[NH+](CC(N)=O)CC3)CC2)cc1 ZINC000778224013 1072325744 /nfs/dbraw/zinc/32/57/44/1072325744.db2.gz OZXQDILNYPLKPD-VOTSOKGWSA-N 1 1 429.521 -0.034 20 10 IBCDMO C[C@H](CNC(=O)C(=O)N[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1)S(N)(=O)=O ZINC000784767528 1072998193 /nfs/dbraw/zinc/99/81/93/1072998193.db2.gz OXYUUUBPJSDZIA-BXUZGUMPSA-N 1 1 432.930 -0.081 20 10 IBCDMO C[C@H](CNC(=O)C(=O)N[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1)S(N)(=O)=O ZINC000784767528 1072998175 /nfs/dbraw/zinc/99/81/75/1072998175.db2.gz OXYUUUBPJSDZIA-BXUZGUMPSA-N 1 1 432.930 -0.081 20 10 IBCDMO C[C@@H](CNC(=O)C(=O)N[C@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1)S(N)(=O)=O ZINC000784767529 1072998082 /nfs/dbraw/zinc/99/80/82/1072998082.db2.gz OXYUUUBPJSDZIA-FZMZJTMJSA-N 1 1 432.930 -0.081 20 10 IBCDMO C[C@@H](CNC(=O)C(=O)N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1)S(N)(=O)=O ZINC000784767529 1072998076 /nfs/dbraw/zinc/99/80/76/1072998076.db2.gz OXYUUUBPJSDZIA-FZMZJTMJSA-N 1 1 432.930 -0.081 20 10 IBCDMO C[C@H](CNC(=O)C(=O)N[C@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1)S(N)(=O)=O ZINC000784767530 1072998041 /nfs/dbraw/zinc/99/80/41/1072998041.db2.gz OXYUUUBPJSDZIA-RISCZKNCSA-N 1 1 432.930 -0.081 20 10 IBCDMO C[C@H](CNC(=O)C(=O)N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1)S(N)(=O)=O ZINC000784767530 1072998028 /nfs/dbraw/zinc/99/80/28/1072998028.db2.gz OXYUUUBPJSDZIA-RISCZKNCSA-N 1 1 432.930 -0.081 20 10 IBCDMO C[C@@H](CNC(=O)C(=O)N[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1)S(N)(=O)=O ZINC000784767531 1072998290 /nfs/dbraw/zinc/99/82/90/1072998290.db2.gz OXYUUUBPJSDZIA-SMDDNHRTSA-N 1 1 432.930 -0.081 20 10 IBCDMO C[C@@H](CNC(=O)C(=O)N[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1)S(N)(=O)=O ZINC000784767531 1072998282 /nfs/dbraw/zinc/99/82/82/1072998282.db2.gz OXYUUUBPJSDZIA-SMDDNHRTSA-N 1 1 432.930 -0.081 20 10 IBCDMO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)NC[C@H]3CN(C)CCN3C)CC2)cc1 ZINC000785529186 1073699678 /nfs/dbraw/zinc/69/96/78/1073699678.db2.gz LYEUCEWEJFPKIU-FQEVSTJZSA-N 1 1 446.596 -0.315 20 10 IBCDMO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)NC[C@@H]3CN(C)CCN3C)CC2)cc1 ZINC000785529187 1073699522 /nfs/dbraw/zinc/69/95/22/1073699522.db2.gz LYEUCEWEJFPKIU-HXUWFJFHSA-N 1 1 446.596 -0.315 20 10 IBCDMO C[NH+]1CCN(C(=O)CCNC(=O)C(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 ZINC000787607821 1073749583 /nfs/dbraw/zinc/74/95/83/1073749583.db2.gz DXDHYUJTBWITCA-UHFFFAOYSA-N 1 1 435.500 -0.441 20 10 IBCDMO C[C@H](NC(=O)C(=O)NCCC(=O)N1CC[NH+](C)CC1)c1ccc(N2CCOCC2)cc1 ZINC000787610632 1073751086 /nfs/dbraw/zinc/75/10/86/1073751086.db2.gz RFPCZHPBAQERHS-KRWDZBQOSA-N 1 1 431.537 -0.019 20 10 IBCDMO C[C@@H](NC(=O)C(=O)NCCC(=O)N1CC[NH+](C)CC1)c1ccc(N2CCOCC2)cc1 ZINC000787610633 1073751201 /nfs/dbraw/zinc/75/12/01/1073751201.db2.gz RFPCZHPBAQERHS-QGZVFWFLSA-N 1 1 431.537 -0.019 20 10 IBCDMO C[NH+]1CCN(C(=O)CCNC(=O)C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)CC1 ZINC000787611681 1073750999 /nfs/dbraw/zinc/75/09/99/1073750999.db2.gz VIWCTAWRDBJDSZ-UHFFFAOYSA-N 1 1 449.527 -0.317 20 10 IBCDMO CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C(=O)NCCC(=O)N1CC[NH+](C)CC1 ZINC000787612536 1073751640 /nfs/dbraw/zinc/75/16/40/1073751640.db2.gz YZQOQWXRVIOVCA-UHFFFAOYSA-N 1 1 431.537 -0.238 20 10 IBCDMO CNC(=O)C[NH+]1CCC(NC(=O)C(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 ZINC000788049472 1073761868 /nfs/dbraw/zinc/76/18/68/1073761868.db2.gz HPRFPCGUETZANS-UHFFFAOYSA-N 1 1 435.500 -0.395 20 10 IBCDMO CNC(=O)C[NH+]1CCC(NC(=O)C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)CC1 ZINC000788051161 1073762788 /nfs/dbraw/zinc/76/27/88/1073762788.db2.gz HEVMJKJLGNSJOE-UHFFFAOYSA-N 1 1 431.537 -0.192 20 10 IBCDMO CN(C)C(=O)C[NH+]1CCC(NC(=O)C(=O)NCc2ccc(N3CCOCC3)cc2)CC1 ZINC000788311493 1073768848 /nfs/dbraw/zinc/76/88/48/1073768848.db2.gz WKCHDXBLEHGCRG-UHFFFAOYSA-N 1 1 431.537 -0.192 20 10 IBCDMO CN(C)C(=O)CC[NH+]1CCN(C(=O)C(=O)NCc2ccc(N3CCOCC3)cc2)CC1 ZINC000788312615 1073768836 /nfs/dbraw/zinc/76/88/36/1073768836.db2.gz KZPOTWSXUKZIKK-UHFFFAOYSA-N 1 1 431.537 -0.238 20 10 IBCDMO C[N@H+]1CCC[C@H]1C(=O)N1CCN(C(=O)C(=O)NCc2ccc(N3CCOCC3)cc2)CC1 ZINC000788334628 1073768791 /nfs/dbraw/zinc/76/87/91/1073768791.db2.gz YFZRGRHMBIGSRZ-FQEVSTJZSA-N 1 1 443.548 -0.096 20 10 IBCDMO 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/nfs/dbraw/zinc/38/18/66/1073381866.db2.gz MJHGDTJPMXAQRW-YJBOKZPZSA-N 1 1 434.541 -0.969 20 10 IBCDMO CN(C)S(=O)(=O)c1ccc(N(CC[NH3+])C(=O)c2n[nH]c3c2CCNC3)c2nonc21 ZINC001220748107 1073403682 /nfs/dbraw/zinc/40/36/82/1073403682.db2.gz FBWCVHORXCODCC-UHFFFAOYSA-N 1 1 434.482 -0.553 20 10 IBCDMO O=C([C@@H]1CCS(=O)(=O)[C@@H]2C[N@@H+](Cc3cc(O)c(O)cc3O)C[C@@H]21)N1CCOCC1 ZINC001233484357 1073471835 /nfs/dbraw/zinc/47/18/35/1073471835.db2.gz IDQUPOOLMCKOAK-HBUWYVDXSA-N 1 1 426.491 -0.103 20 10 IBCDMO O=C([C@@H]1CCS(=O)(=O)[C@@H]2C[N@H+](Cc3cc(O)c(O)cc3O)C[C@@H]21)N1CCOCC1 ZINC001233484357 1073471828 /nfs/dbraw/zinc/47/18/28/1073471828.db2.gz IDQUPOOLMCKOAK-HBUWYVDXSA-N 1 1 426.491 -0.103 20 10 IBCDMO O=C([C@H]1CCS(=O)(=O)[C@@H]2C[N@@H+](Cc3cc(O)c(O)cc3O)C[C@@H]21)N1CCOCC1 ZINC001233484358 1073472075 /nfs/dbraw/zinc/47/20/75/1073472075.db2.gz IDQUPOOLMCKOAK-PMUMKWKESA-N 1 1 426.491 -0.103 20 10 IBCDMO O=C([C@H]1CCS(=O)(=O)[C@@H]2C[N@H+](Cc3cc(O)c(O)cc3O)C[C@@H]21)N1CCOCC1 ZINC001233484358 1073472071 /nfs/dbraw/zinc/47/20/71/1073472071.db2.gz IDQUPOOLMCKOAK-PMUMKWKESA-N 1 1 426.491 -0.103 20 10 IBCDMO COC(=O)CNC(=O)[C@H]1CCC[N@H+]1C[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001307857220 1074003831 /nfs/dbraw/zinc/00/38/31/1074003831.db2.gz MXBNWBXCMDHMMH-AZUAARDMSA-N 1 1 434.537 -0.068 20 10 IBCDMO COC(=O)CNC(=O)[C@H]1CCC[N@@H+]1C[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001307857220 1074003824 /nfs/dbraw/zinc/00/38/24/1074003824.db2.gz MXBNWBXCMDHMMH-AZUAARDMSA-N 1 1 434.537 -0.068 20 10 IBCDMO COC(=O)CNC(=O)[C@@H]1CCC[N@H+]1C[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001307857221 1074003925 /nfs/dbraw/zinc/00/39/25/1074003925.db2.gz MXBNWBXCMDHMMH-ICSRJNTNSA-N 1 1 434.537 -0.068 20 10 IBCDMO COC(=O)CNC(=O)[C@@H]1CCC[N@@H+]1C[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001307857221 1074003915 /nfs/dbraw/zinc/00/39/15/1074003915.db2.gz MXBNWBXCMDHMMH-ICSRJNTNSA-N 1 1 434.537 -0.068 20 10 IBCDMO COC(=O)CNC(=O)[C@@H]1CCC[N@H+]1C[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001307857222 1074003642 /nfs/dbraw/zinc/00/36/42/1074003642.db2.gz MXBNWBXCMDHMMH-QUCCMNQESA-N 1 1 434.537 -0.068 20 10 IBCDMO COC(=O)CNC(=O)[C@@H]1CCC[N@@H+]1C[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001307857222 1074003631 /nfs/dbraw/zinc/00/36/31/1074003631.db2.gz MXBNWBXCMDHMMH-QUCCMNQESA-N 1 1 434.537 -0.068 20 10 IBCDMO COC(=O)CNC(=O)[C@H]1CCC[N@H+]1C[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001307857223 1074003542 /nfs/dbraw/zinc/00/35/42/1074003542.db2.gz MXBNWBXCMDHMMH-UYAOXDASSA-N 1 1 434.537 -0.068 20 10 IBCDMO COC(=O)CNC(=O)[C@H]1CCC[N@@H+]1C[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC001307857223 1074003534 /nfs/dbraw/zinc/00/35/34/1074003534.db2.gz MXBNWBXCMDHMMH-UYAOXDASSA-N 1 1 434.537 -0.068 20 10 IBCDMO COc1ccc(N2CC[NH+](C[C@H](O)CN3CCC(NS(N)(=O)=O)CC3)CC2)cc1 ZINC001307989114 1074005663 /nfs/dbraw/zinc/00/56/63/1074005663.db2.gz BXPYXACCLOTPSW-GOSISDBHSA-N 1 1 427.571 -0.564 20 10 IBCDMO COc1ccc(N2CC[NH+](C[C@@H](O)CN3CCC(NS(N)(=O)=O)CC3)CC2)cc1 ZINC001307989117 1074005460 /nfs/dbraw/zinc/00/54/60/1074005460.db2.gz BXPYXACCLOTPSW-SFHVURJKSA-N 1 1 427.571 -0.564 20 10 IBCDMO C[NH+]1CCN(C(=O)N2CCN(C(=O)c3cc(NS(C)(=O)=O)ccc3O)CC2)CC1 ZINC001443496221 1074434089 /nfs/dbraw/zinc/43/40/89/1074434089.db2.gz PFGHEIUKNFYCGK-UHFFFAOYSA-N 1 1 425.511 -0.111 20 10 IBCDMO COc1ccc(N2CC[NH+](CCCNS(=O)(=O)c3cn(C)c(=O)[nH]c3=O)CC2)cc1 ZINC001462754658 1074516639 /nfs/dbraw/zinc/51/66/39/1074516639.db2.gz QNPCUFHMNAEUMT-UHFFFAOYSA-N 1 1 437.522 -0.015 20 10 IBCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCN4[C@@H](CNS4(=O)=O)C3)CC2)cc1 ZINC001477653942 1074645266 /nfs/dbraw/zinc/64/52/66/1074645266.db2.gz SVQDCMZGIDOEJA-KRWDZBQOSA-N 1 1 438.554 -0.639 20 10 IBCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCN4[C@H](CNS4(=O)=O)C3)CC2)cc1 ZINC001477653970 1074646077 /nfs/dbraw/zinc/64/60/77/1074646077.db2.gz SVQDCMZGIDOEJA-QGZVFWFLSA-N 1 1 438.554 -0.639 20 10 IBCDMO