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+](CCCNC(=O)CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000009919429 1070370599 /nfs/dbraw/zinc/37/05/99/1070370599.db2.gz FUYGNRPEFHHJOR-UHFFFAOYSA-N 1 0 483.573 0.161 20 10 JCCDRO NC(=O)C1CC[NH+](CC(=O)NCCN2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000021578845 1069807971 /nfs/dbraw/zinc/80/79/71/1069807971.db2.gz OMDDAJNDMQWMGR-LICLKQGHSA-N 1 0 476.580 0.930 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)CCn3cc(S(N)(=O)=O)cn3)CC2)cc1 ZINC000060336782 1067656318 /nfs/dbraw/zinc/65/63/18/1067656318.db2.gz LBUQUDYBKUZSOD-UHFFFAOYSA-N 1 0 450.565 0.258 20 10 JCCDRO NC(=O)C1CC[NH+](CC(=O)NCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000208362876 1068062851 /nfs/dbraw/zinc/06/28/51/1068062851.db2.gz OMDDAJNDMQWMGR-YVLHZVERSA-N 1 0 476.580 0.930 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)CCNS(=O)(=O)c3cn(C)c(C)n3)CC2)cc1 ZINC000725878530 1070887515 /nfs/dbraw/zinc/88/75/15/1070887515.db2.gz GRAOVOLRFITTPL-UHFFFAOYSA-N 1 0 478.619 0.734 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)CNS(=O)(=O)c3cn(C)c(C)n3)CC2)cc1 ZINC000725879706 1070887560 /nfs/dbraw/zinc/88/75/60/1070887560.db2.gz YAMQACPJLHOHDK-UHFFFAOYSA-N 1 0 464.592 0.344 20 10 JCCDRO CNC(=O)CC[N@H+](C)CC(=O)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000727833019 1069692040 /nfs/dbraw/zinc/69/20/40/1069692040.db2.gz IKCCFFLCCDCEBJ-MHWRWJLKSA-N 1 0 464.569 0.801 20 10 JCCDRO CNC(=O)CC[N@H+](C)CC(=O)NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000727833020 1069692209 /nfs/dbraw/zinc/69/22/09/1069692209.db2.gz IKCCFFLCCDCEBJ-YBEGLDIGSA-N 1 0 464.569 0.801 20 10 JCCDRO COc1ccc(N2CCN(CCNC(=O)N3CCN(C(=O)C[NH+]4CCCC4)CC3)CC2)cc1 ZINC000728715328 1067951384 /nfs/dbraw/zinc/95/13/84/1067951384.db2.gz XDUPNVDXAOBOPD-UHFFFAOYSA-N 1 0 458.607 0.767 20 10 JCCDRO NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)N3CCN(C(=O)C[NH+]4CCCC4)CC3)cc2)C1 ZINC000728748789 1067966276 /nfs/dbraw/zinc/96/62/76/1067966276.db2.gz YLZQZHBRMYUHAR-FQEVSTJZSA-N 1 0 456.591 0.838 20 10 JCCDRO NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)N3CCN(C(=O)C[NH+]4CCCC4)CC3)cc2)C1 ZINC000728748792 1067966139 /nfs/dbraw/zinc/96/61/39/1067966139.db2.gz YLZQZHBRMYUHAR-HXUWFJFHSA-N 1 0 456.591 0.838 20 10 JCCDRO CC[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)cc2F)CC1 ZINC000730548466 1069757425 /nfs/dbraw/zinc/75/74/25/1069757425.db2.gz CKIFWGDQTGWQTK-MSOLQXFVSA-N 1 0 466.579 0.619 20 10 JCCDRO CC[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)cc2F)CC1 ZINC000730548468 1069757126 /nfs/dbraw/zinc/75/71/26/1069757126.db2.gz CKIFWGDQTGWQTK-QZTJIDSGSA-N 1 0 466.579 0.619 20 10 JCCDRO CC[NH+]1CCN(c2ccc(CNC(=O)[C@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)cc2F)CC1 ZINC000730548471 1069757284 /nfs/dbraw/zinc/75/72/84/1069757284.db2.gz CKIFWGDQTGWQTK-ROUUACIJSA-N 1 0 466.579 0.619 20 10 JCCDRO CC[NH+]1CCN(c2ccc(CNC(=O)[C@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)cc2F)CC1 ZINC000730548472 1069757926 /nfs/dbraw/zinc/75/79/26/1069757926.db2.gz CKIFWGDQTGWQTK-ZWKOTPCHSA-N 1 0 466.579 0.619 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)NCCS(=O)(=O)N3CCSCC3)CC2)cc1 ZINC000730583539 1069759432 /nfs/dbraw/zinc/75/94/32/1069759432.db2.gz NVTBFHHOVULFIT-UHFFFAOYSA-N 1 0 485.676 0.885 20 10 JCCDRO CC[NH+]1CCN(c2ccc(CNC(=O)C(=O)Nc3ccc(N4CCNC(=O)C4)nc3)cc2F)CC1 ZINC000730681537 1069771791 /nfs/dbraw/zinc/77/17/91/1069771791.db2.gz NNKVHKYNWKPETL-UHFFFAOYSA-N 1 0 483.548 0.554 20 10 JCCDRO CC[NH+]1CCN(c2ccc(CNC(=O)NCCC(=O)N3CCN(C(C)=O)CC3)cc2F)CC1 ZINC000730826634 1069780024 /nfs/dbraw/zinc/78/00/24/1069780024.db2.gz CVGAHIIYDLLZKN-UHFFFAOYSA-N 1 0 462.570 0.848 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)NCCC(=O)N3CCN(C(C)=O)CC3)CC2)cc1 ZINC000730827576 1069779925 /nfs/dbraw/zinc/77/99/25/1069779925.db2.gz LGQDFFYQSACRPG-UHFFFAOYSA-N 1 0 474.606 0.587 20 10 JCCDRO COCCN1C(=O)C(=CNCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C(=O)NC1=S ZINC000731000900 1069790323 /nfs/dbraw/zinc/79/03/23/1069790323.db2.gz RNXWNTHKUQMECC-KNTRCKAVSA-N 1 0 461.588 0.571 20 10 JCCDRO COCCN1C(=O)C(=CNCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C(=O)NC1=S ZINC000731000901 1069790144 /nfs/dbraw/zinc/79/01/44/1069790144.db2.gz RNXWNTHKUQMECC-MNDPQUGUSA-N 1 0 461.588 0.571 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)CCc3nc4c([nH]3)n(C)c(=O)[nH]c4=O)CC2)cc1 ZINC000746232584 1069914043 /nfs/dbraw/zinc/91/40/43/1069914043.db2.gz UQLMBBFOIMMFJS-UHFFFAOYSA-N 1 0 469.546 0.632 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)[C@H]3CC(=O)N(CCN4CCOCC4)C3)CC2)cc1 ZINC000746386407 1069920588 /nfs/dbraw/zinc/92/05/88/1069920588.db2.gz RLNODSWUHHVBMS-NRFANRHFSA-N 1 0 473.618 0.504 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H]3CC(=O)N(CCN4CCOCC4)C3)CC2)cc1 ZINC000746386408 1069920782 /nfs/dbraw/zinc/92/07/82/1069920782.db2.gz RLNODSWUHHVBMS-OAQYLSRUSA-N 1 0 473.618 0.504 20 10 JCCDRO CCS(=O)(=O)N1CCN(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000748104463 1067710217 /nfs/dbraw/zinc/71/02/17/1067710217.db2.gz FUANMNYJRCBPHL-UHFFFAOYSA-N 1 0 453.609 0.884 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)NCCS(=O)(=O)N3CCOCC3)CC2)cc1 ZINC000748105861 1067711101 /nfs/dbraw/zinc/71/11/01/1067711101.db2.gz CSZGSLCLAHRQMC-UHFFFAOYSA-N 1 0 469.608 0.169 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)NCCN3CCN(S(C)(=O)=O)CC3)CC2)cc1 ZINC000749351354 1071069493 /nfs/dbraw/zinc/06/94/93/1071069493.db2.gz BEKIJOLRWORYNI-UHFFFAOYSA-N 1 0 482.651 0.084 20 10 JCCDRO COCCN1C(=O)C(=C(C)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C(=O)NC1=S ZINC000814397931 1070266822 /nfs/dbraw/zinc/26/68/22/1070266822.db2.gz FRDSCTSJOZCCPX-JZJYNLBNSA-N 1 0 475.615 0.961 20 10 JCCDRO COCCN1C(=O)C(=C(C)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C(=O)NC1=S ZINC000814397936 1070266595 /nfs/dbraw/zinc/26/65/95/1070266595.db2.gz FRDSCTSJOZCCPX-LVZFUZTISA-N 1 0 475.615 0.961 20 10 JCCDRO COC(=O)[C@@H](F)C(NCCC[NH+]1CCN(c2ccc(OC)cc2)CC1)=C1C(=O)NC(=S)NC1=O ZINC000814398221 1070267079 /nfs/dbraw/zinc/26/70/79/1070267079.db2.gz HWJAYWBXHHNITF-KRWDZBQOSA-N 1 0 493.561 0.093 20 10 JCCDRO COC(=O)[C@H](F)C(NCCC[NH+]1CCN(c2ccc(OC)cc2)CC1)=C1C(=O)NC(=S)NC1=O ZINC000814398226 1070267121 /nfs/dbraw/zinc/26/71/21/1070267121.db2.gz HWJAYWBXHHNITF-QGZVFWFLSA-N 1 0 493.561 0.093 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000862964167 1070154200 /nfs/dbraw/zinc/15/42/00/1070154200.db2.gz QLABWDICABLCRA-UHFFFAOYSA-N 1 0 466.542 0.583 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)c3cnc4c(c3)c(=O)[nH]c(=O)n4C)CC2)cc1 ZINC000880124855 1070299530 /nfs/dbraw/zinc/29/95/30/1070299530.db2.gz OWAIGVQDRQGLEX-UHFFFAOYSA-N 1 0 452.515 0.985 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)N3CCN(CC(=O)N4CCOCC4)CC3)CC2)cc1 ZINC000914532716 1067848245 /nfs/dbraw/zinc/84/82/45/1067848245.db2.gz SQAJTDNXZARBML-UHFFFAOYSA-N 1 0 488.633 0.393 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)CNS(=O)(=O)c3cnn(C)c3)CC2)cc1 ZINC000915636878 1068032289 /nfs/dbraw/zinc/03/22/89/1068032289.db2.gz SBFQSUOWLLPFSG-UHFFFAOYSA-N 1 0 450.565 0.036 20 10 JCCDRO COc1ccc(N2CCN(C(=O)C[NH+]3CCC(C(=O)N4CCC(C(N)=O)CC4)CC3)CC2)cc1 ZINC000915693428 1068036475 /nfs/dbraw/zinc/03/64/75/1068036475.db2.gz NNRDXZJKUZZJJU-UHFFFAOYSA-N 1 0 471.602 0.780 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)Nc3cnc4c(c3)c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000915696254 1068036535 /nfs/dbraw/zinc/03/65/35/1068036535.db2.gz SBSAOYJWZXNLEW-UHFFFAOYSA-N 1 0 481.557 0.975 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)Nc3ccc(N4CCNC(=O)C4)cc3)CC2)cc1 ZINC000915743247 1068042675 /nfs/dbraw/zinc/04/26/75/1068042675.db2.gz AVIXNIRRHVOBRR-UHFFFAOYSA-N 1 0 494.596 0.898 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)Nc3cccc(-n4cnnn4)c3)CC2)cc1 ZINC000915743354 1068042512 /nfs/dbraw/zinc/04/25/12/1068042512.db2.gz CLUGLAJUCBXDCS-UHFFFAOYSA-N 1 0 464.530 0.938 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)Nc3ccc(-n4cnnn4)cc3)CC2)cc1 ZINC000915744230 1068042421 /nfs/dbraw/zinc/04/24/21/1068042421.db2.gz YSHBERPYUCEBGA-UHFFFAOYSA-N 1 0 464.530 0.938 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)Nc3ccc(CC(N)=O)cc3)CC2)cc1 ZINC000915744773 1068041950 /nfs/dbraw/zinc/04/19/50/1068041950.db2.gz VLHVCNSVLSHEHA-UHFFFAOYSA-N 1 0 453.543 0.990 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)N3CCN(C(=O)C(=O)N4CCCC4)CC3)CC2)cc1 ZINC000916196310 1068086257 /nfs/dbraw/zinc/08/62/57/1068086257.db2.gz AIKCDEDJYSCYSV-UHFFFAOYSA-N 1 0 486.617 0.684 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)NC3CCN(S(C)(=O)=O)CC3)CC2)cc1 ZINC000916196449 1068086465 /nfs/dbraw/zinc/08/64/65/1068086465.db2.gz HIRYAXVRJSWUIK-UHFFFAOYSA-N 1 0 453.609 0.931 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)N3CCCN(S(C)(=O)=O)CC3)CC2)cc1 ZINC000916196745 1068086386 /nfs/dbraw/zinc/08/63/86/1068086386.db2.gz OEPYTXFIXJSLTG-UHFFFAOYSA-N 1 0 453.609 0.884 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)N3CCN(C(=O)C(=O)NC(C)C)CC3)CC2)cc1 ZINC000916196799 1068086636 /nfs/dbraw/zinc/08/66/36/1068086636.db2.gz PDOKJDZGOSDAET-UHFFFAOYSA-N 1 0 474.606 0.586 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)N3CCN(C(=O)CN4CCOCC4)CC3)CC2)cc1 ZINC000916196826 1068086935 /nfs/dbraw/zinc/08/69/35/1068086935.db2.gz PYHMKBLBBYDJNQ-UHFFFAOYSA-N 1 0 488.633 0.393 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)N3CCC[C@@H](NS(C)(=O)=O)C3)CC2)cc1 ZINC000916196862 1068086982 /nfs/dbraw/zinc/08/69/82/1068086982.db2.gz QPEVECVEWMABPI-GOSISDBHSA-N 1 0 453.609 0.931 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)N3CCC[C@H](NS(C)(=O)=O)C3)CC2)cc1 ZINC000916196863 1068086726 /nfs/dbraw/zinc/08/67/26/1068086726.db2.gz QPEVECVEWMABPI-SFHVURJKSA-N 1 0 453.609 0.931 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)N3CCN(S(=O)(=O)N(C)C)CC3)CC2)cc1 ZINC000916197214 1068086696 /nfs/dbraw/zinc/08/66/96/1068086696.db2.gz XLQIMJJYBVFOOE-UHFFFAOYSA-N 1 0 468.624 0.341 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)N3CCN(C(=O)C(=O)NC4CC4)CC3)CC2)cc1 ZINC000916197385 1068086806 /nfs/dbraw/zinc/08/68/06/1068086806.db2.gz SGNPNEVGMJOSBC-UHFFFAOYSA-N 1 0 472.590 0.340 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)N3CCN(CC(=O)NC4CC4)CC3)CC2)cc1 ZINC000916198008 1068086867 /nfs/dbraw/zinc/08/68/67/1068086867.db2.gz FIMBYVCRLAGCSH-UHFFFAOYSA-N 1 0 458.607 0.813 20 10 JCCDRO O=C(CN1C[C@H]2C[NH2+]C[C@H]2C1)NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000917198679 1068212990 /nfs/dbraw/zinc/21/29/90/1068212990.db2.gz JXPVVEOWESMMIP-CVFGPEEUSA-N 1 0 460.581 0.884 20 10 JCCDRO O=C(CN1C[C@@H]2C[NH2+]C[C@H]2C1)NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000917198698 1068213021 /nfs/dbraw/zinc/21/30/21/1068213021.db2.gz JXPVVEOWESMMIP-PBXNPFMOSA-N 1 0 460.581 0.884 20 10 JCCDRO O=C(CN1C[C@H]2C[NH2+]C[C@H]2C1)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000917198699 1068213106 /nfs/dbraw/zinc/21/31/06/1068213106.db2.gz JXPVVEOWESMMIP-PIMIEKQSSA-N 1 0 460.581 0.884 20 10 JCCDRO O=C(CN1C[C@@H]2C[NH2+]C[C@H]2C1)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000917198700 1068213141 /nfs/dbraw/zinc/21/31/41/1068213141.db2.gz JXPVVEOWESMMIP-SUHGJZRUSA-N 1 0 460.581 0.884 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)Nc3ccc(S(C)(=O)=O)nc3)CC2)cc1 ZINC000918248754 1068375489 /nfs/dbraw/zinc/37/54/89/1068375489.db2.gz AKNCGVJFDSDFSN-UHFFFAOYSA-N 1 0 475.571 0.761 20 10 JCCDRO CNC(=O)[C@H]1CN(C(=O)C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)c2ccccc2O1 ZINC000918248827 1068375375 /nfs/dbraw/zinc/37/53/75/1068375375.db2.gz BISULXWUFQBHGD-HSZRJFAPSA-N 1 0 495.580 0.864 20 10 JCCDRO CNC(=O)[C@@H]1CN(C(=O)C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)c2ccccc2O1 ZINC000918248847 1068375335 /nfs/dbraw/zinc/37/53/35/1068375335.db2.gz BISULXWUFQBHGD-QHCPKHFHSA-N 1 0 495.580 0.864 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)Nc3ccc(-n4cncn4)nc3)CC2)cc1 ZINC000918249595 1068375446 /nfs/dbraw/zinc/37/54/46/1068375446.db2.gz IAIAUFBUZRJETR-UHFFFAOYSA-N 1 0 464.530 0.938 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)Nc3ccc(N4CCNC(=O)C4)nc3)CC2)cc1 ZINC000918250768 1068375411 /nfs/dbraw/zinc/37/54/11/1068375411.db2.gz XHOKIWHVSLGMNH-UHFFFAOYSA-N 1 0 495.584 0.293 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)Nc3ccc(-n4nccn4)nc3)CC2)cc1 ZINC000918251144 1068375308 /nfs/dbraw/zinc/37/53/08/1068375308.db2.gz ZSVQYOKFBXHVRI-UHFFFAOYSA-N 1 0 464.530 0.938 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)c3cc4c(n3C)n(C)c(=O)n(C)c4=O)CC2)cc1 ZINC000919694161 1068753403 /nfs/dbraw/zinc/75/34/03/1068753403.db2.gz GEZHJIPMVQXZFE-UHFFFAOYSA-N 1 0 468.558 0.526 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)N[C@@H]3CCCN(S(C)(=O)=O)C3)CC2)cc1 ZINC000920239635 1068842312 /nfs/dbraw/zinc/84/23/12/1068842312.db2.gz AAQKOKVCASNLNT-GOSISDBHSA-N 1 0 453.609 0.931 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)N[C@H]3CCCN(S(C)(=O)=O)C3)CC2)cc1 ZINC000920239644 1068842591 /nfs/dbraw/zinc/84/25/91/1068842591.db2.gz AAQKOKVCASNLNT-SFHVURJKSA-N 1 0 453.609 0.931 20 10 JCCDRO CC[NH+]1CCN(c2ccc(CNC(=O)c3ccc4c(=O)n(C)c(=O)n(C)c4n3)cc2F)CC1 ZINC001125976314 1068023041 /nfs/dbraw/zinc/02/30/41/1068023041.db2.gz VMZYOPIUPDMSMX-UHFFFAOYSA-N 1 0 454.506 0.843 20 10 JCCDRO CC[NH+]1CCN(c2ccc(CNC(=O)c3cnn4c3S(=O)(=O)N(C)CC4)cc2F)CC1 ZINC001136687289 1070363547 /nfs/dbraw/zinc/36/35/47/1070363547.db2.gz KNDTYRFMAVHGJF-UHFFFAOYSA-N 1 0 450.540 0.728 20 10 JCCDRO CN(C)C(=O)CN1C[C@H]2CC[N@H+](Cc3ccc(N4CCOCC4)cc3)CC[C@H]2S1(=O)=O ZINC001138495687 1071308815 /nfs/dbraw/zinc/30/88/15/1071308815.db2.gz DSXJAVOJIBYNPR-TZIWHRDSSA-N 1 0 450.605 0.837 20 10 JCCDRO Cc1c(O)ccc(C[N@@H+]2CC[C@H]3N(S(C)(=O)=O)CC[C@@]3(C(=O)N3CCOCC3)CC2)c1O ZINC001140744744 1071328735 /nfs/dbraw/zinc/32/87/35/1071328735.db2.gz JTSMZZRASOSOLK-KNQAVFIVSA-N 1 0 467.588 0.881 20 10 JCCDRO CN1CCOc2cc(C[N@@H+]3CC[C@H]4N(S(C)(=O)=O)CC[C@@]4(C(=O)N4CCOCC4)CC3)ccc21 ZINC001141142705 1071329991 /nfs/dbraw/zinc/32/99/91/1071329991.db2.gz XXGQYRQHEFBTNF-VWNXMTODSA-N 1 0 492.642 0.990 20 10 JCCDRO CS(=O)(=O)N1CC[C@@]2(C(=O)N3CCOCC3)CC[N@H+](Cc3cc(O)ccc3O)CC[C@@H]12 ZINC001141158160 1071330711 /nfs/dbraw/zinc/33/07/11/1071330711.db2.gz VGEBADXNNJYIHM-CTNGQTDRSA-N 1 0 453.561 0.573 20 10 JCCDRO CS(=O)(=O)N1CC[C@@]2(C(=O)N3CCOCC3)CC[N@H+](Cc3c(O)cc(O)cc3O)CC[C@@H]12 ZINC001144509630 1070433244 /nfs/dbraw/zinc/43/32/44/1070433244.db2.gz GKQFFTOEXJAIQJ-CTNGQTDRSA-N 1 0 469.560 0.278 20 10 JCCDRO CC(C)N(C(=O)CN1C(=O)CSC1=S)c1nc(N2CCOCC2)nc2c1CC[NH2+]CC2 ZINC001144841908 1070447840 /nfs/dbraw/zinc/44/78/40/1070447840.db2.gz ZVOFXQFUVHJQBW-UHFFFAOYSA-N 1 0 464.617 0.603 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)CC2)cc1 ZINC001146243044 1070477957 /nfs/dbraw/zinc/47/79/57/1070477957.db2.gz QBKXRBHPYPBKCN-UHFFFAOYSA-N 1 0 463.579 0.964 20 10 JCCDRO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C[N@H+](C)[C@@H]3CCC[C@H]3O)CC2)cc1 ZINC001146355426 1070502511 /nfs/dbraw/zinc/50/25/11/1070502511.db2.gz DASHZRPGJRWGGD-WOJBJXKFSA-N 1 0 454.593 0.108 20 10 JCCDRO COc1ccc(N2CCN(C[C@@H](O)C[N@@H+]3CCC[C@H]3CNC(=O)c3cnn(C)c3)CC2)cc1 ZINC001175202046 1068312232 /nfs/dbraw/zinc/31/22/32/1068312232.db2.gz ARLKMXLTRVNCKC-FCHUYYIVSA-N 1 0 456.591 0.806 20 10 JCCDRO COc1ccc(N2CCN(C[C@@H](O)C[N@@H+]3CCC[C@@H]3CNC(=O)c3cnn(C)c3)CC2)cc1 ZINC001175202047 1068312172 /nfs/dbraw/zinc/31/21/72/1068312172.db2.gz ARLKMXLTRVNCKC-FGZHOGPDSA-N 1 0 456.591 0.806 20 10 JCCDRO COc1ccc(N2CCN(C[C@H](O)C[N@@H+]3CCC[C@H]3CNC(=O)c3cnn(C)c3)CC2)cc1 ZINC001175202048 1068312496 /nfs/dbraw/zinc/31/24/96/1068312496.db2.gz ARLKMXLTRVNCKC-VXKWHMMOSA-N 1 0 456.591 0.806 20 10 JCCDRO COc1ccc(N2CCN(C[C@H](O)C[N@@H+]3CCC[C@@H]3CNC(=O)c3cnn(C)c3)CC2)cc1 ZINC001175202049 1068312044 /nfs/dbraw/zinc/31/20/44/1068312044.db2.gz ARLKMXLTRVNCKC-YADHBBJMSA-N 1 0 456.591 0.806 20 10 JCCDRO COc1ccc(N2CC[NH+](CCCNC(=O)CN3CCN(c4ncccn4)CC3)CC2)cc1 ZINC001176982141 1068389752 /nfs/dbraw/zinc/38/97/52/1068389752.db2.gz VOQUMWKJZWNZPW-UHFFFAOYSA-N 1 0 453.591 0.936 20 10 JCCDRO CCOC(=O)c1c2c(sc1NC(=O)CCC(=O)NCCN(CC[NH3+])N(O)N=O)CCC2 ZINC001177960085 1068446733 /nfs/dbraw/zinc/44/67/33/1068446733.db2.gz GNHNLYUOIPLMEH-UHFFFAOYSA-N 1 0 456.525 0.797 20 10 JCCDRO O=C(/C=C/c1ccc(O)c(O)c1)n1cc2c(nc1=NCC1CC1)[C@H]1C[NH2+]C[C@H]1S(=O)(=O)C2 ZINC001179683874 1068580746 /nfs/dbraw/zinc/58/07/46/1068580746.db2.gz CCPKIGHQFWBXKZ-QCTQQTSJSA-N 1 0 456.524 0.942 20 10 JCCDRO O=C(CCc1ccc(O)c(O)c1)n1cc2c(nc1=NCC1CC1)[C@H]1C[NH2+]C[C@H]1S(=O)(=O)C2 ZINC001182154339 1068735486 /nfs/dbraw/zinc/73/54/86/1068735486.db2.gz GEXDQSGAKGFHSQ-QFBILLFUSA-N 1 0 458.540 0.862 20 10 JCCDRO COc1ccc(N2CCN(C[C@H](O)C[N@@H+]3CCCC[C@@H]3CCNS(C)(=O)=O)CC2)cc1 ZINC001190399891 1069354867 /nfs/dbraw/zinc/35/48/67/1069354867.db2.gz RIDLLZDHMKGXEM-CTNGQTDRSA-N 1 0 454.637 0.972 20 10 JCCDRO COc1ccc(N2CCN(C[C@H](O)C[N@@H+]3CCCC[C@H]3CCNS(C)(=O)=O)CC2)cc1 ZINC001190399897 1069354995 /nfs/dbraw/zinc/35/49/95/1069354995.db2.gz RIDLLZDHMKGXEM-FPOVZHCZSA-N 1 0 454.637 0.972 20 10 JCCDRO COc1ccc(N2CCN(C[C@@H](O)C[N@@H+]3CCCC[C@H]3CCNS(C)(=O)=O)CC2)cc1 ZINC001190399900 1069355065 /nfs/dbraw/zinc/35/50/65/1069355065.db2.gz RIDLLZDHMKGXEM-PZJWPPBQSA-N 1 0 454.637 0.972 20 10 JCCDRO COc1ccc(N2CCN(C[C@@H](O)C[N@@H+]3CCCC[C@@H]3CCNS(C)(=O)=O)CC2)cc1 ZINC001190399902 1069355172 /nfs/dbraw/zinc/35/51/72/1069355172.db2.gz RIDLLZDHMKGXEM-TZIWHRDSSA-N 1 0 454.637 0.972 20 10 JCCDRO COc1cc(C(=O)n2cc3c(nc2=NCC2CC2)[C@H]2C[NH2+]C[C@H]2S(=O)(=O)C3)cc(O)c1O ZINC001193096268 1069487160 /nfs/dbraw/zinc/48/71/60/1069487160.db2.gz NVFLKJAQPAORPS-WMLDXEAASA-N 1 0 460.512 0.286 20 10 JCCDRO COc1cc(C(=O)N(CC[NH3+])c2ccc(S(=O)(=O)N(C)C)c3nonc32)cc(O)c1O ZINC001193120068 1069486452 /nfs/dbraw/zinc/48/64/52/1069486452.db2.gz QBWIHYPBCPWODI-UHFFFAOYSA-N 1 0 451.461 0.498 20 10 JCCDRO O=C(c1ccc(O)c(O)c1Cl)n1cc2c(nc1=NCC1CC1)[C@H]1C[NH2+]C[C@H]1S(=O)(=O)C2 ZINC001193225999 1069494853 /nfs/dbraw/zinc/49/48/53/1069494853.db2.gz VPVRGAJFKVUVDN-DZGCQCFKSA-N 1 0 464.931 0.931 20 10 JCCDRO NS(=O)(=O)c1ccc(NC(=S)NCc2cc(N3CCS(=O)(=O)CC3)cc[nH+]2)cc1 ZINC001199255831 1069810655 /nfs/dbraw/zinc/81/06/55/1069810655.db2.gz ZUZXKCXBOSNINA-UHFFFAOYSA-N 1 0 455.587 0.450 20 10 JCCDRO