smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2CCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000004761882 552478309 /nfs/dbraw/zinc/47/83/09/552478309.db2.gz UUKYRGNQAYHKST-DEOSSOPVSA-N 1 0 525.675 2.672 50 10 KFCARO COc1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2CCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000004761885 552478376 /nfs/dbraw/zinc/47/83/76/552478376.db2.gz UUKYRGNQAYHKST-XMMPIXPASA-N 1 0 525.675 2.672 50 10 KFCARO COc1ccc(N2CC[NH+](CCCNC(=O)CCCCCn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1 ZINC000004763404 552479408 /nfs/dbraw/zinc/47/94/08/552479408.db2.gz GVYDMLBZZAWLFZ-UHFFFAOYSA-N 1 0 513.664 2.649 50 10 KFCARO CCCCCn1c(=O)[nH]c2cc(C(=O)NCCC[NH+]3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O ZINC000004766374 552480155 /nfs/dbraw/zinc/48/01/55/552480155.db2.gz FTVVFAOHAPSHGW-UHFFFAOYSA-N 1 0 507.635 2.831 50 10 KFCARO COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCC[NH+]4CCN(c5ccc(OC)cc5)CC4)ccc3c2=O)cc1 ZINC000004766451 552480174 /nfs/dbraw/zinc/48/01/74/552480174.db2.gz XYKVSCGPUKCRQV-UHFFFAOYSA-N 1 0 557.651 2.697 50 10 KFCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc4c(c3)[nH]c(=O)n(CCc3ccccc3)c4=O)CC2)cc1 ZINC000004766498 552480569 /nfs/dbraw/zinc/48/05/69/552480569.db2.gz NXJFKZJOMPHDIX-UHFFFAOYSA-N 1 0 541.652 2.883 50 10 KFCARO COc1ccc(N2CC[NH+](CCCNC(=O)CCCn3c(=O)[nH]c4ccc(Br)cc4c3=O)CC2)cc1 ZINC000004766538 552480485 /nfs/dbraw/zinc/48/04/85/552480485.db2.gz QNDXRPIXSKKUGM-UHFFFAOYSA-N 1 0 558.477 2.570 50 10 KFCARO Cc1cc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000006198969 552570492 /nfs/dbraw/zinc/57/04/92/552570492.db2.gz VDYGYFUORXFIOR-QHCPKHFHSA-N 1 0 505.604 2.561 50 10 KFCARO Cc1cc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000006198970 552570432 /nfs/dbraw/zinc/57/04/32/552570432.db2.gz VDYGYFUORXFIOR-HSZRJFAPSA-N 1 0 505.604 2.561 50 10 KFCARO COc1ccc(N2CC[NH+](CCCNC(=O)CN3CCN(Cc4ccc(Cl)cc4)C3=O)CC2)cc1 ZINC000008814265 553151331 /nfs/dbraw/zinc/15/13/31/553151331.db2.gz SQKPIEHWCPYZFB-UHFFFAOYSA-N 1 0 500.043 2.915 50 10 KFCARO CCOCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CC)CC2)SC1=S ZINC000008858044 553168470 /nfs/dbraw/zinc/16/84/70/553168470.db2.gz DUVIJGRVTQTHCQ-CYVLTUHYSA-N 1 0 501.678 2.773 50 10 KFCARO C[NH+](C)CCCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000009130675 553213423 /nfs/dbraw/zinc/21/34/23/553213423.db2.gz QKUJVZRMDPAPBP-UHFFFAOYSA-N 1 0 501.587 2.963 50 10 KFCARO COc1ccc(N2CC[NH+](CCCNC(=O)C3CCN(c4nnc(-n5cccc5)s4)CC3)CC2)cc1 ZINC000009228466 553223245 /nfs/dbraw/zinc/22/32/45/553223245.db2.gz WWYRCZOFVRYROZ-UHFFFAOYSA-N 1 0 509.680 2.882 50 10 KFCARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H]3CCCN(c4nnc(-n5cccc5)s4)C3)CC2)cc1 ZINC000009228470 553223274 /nfs/dbraw/zinc/22/32/74/553223274.db2.gz OKOLURQEOWZVSI-OAQYLSRUSA-N 1 0 509.680 2.882 50 10 KFCARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@H]3CCCN(c4nnc(-n5cccc5)s4)C3)CC2)cc1 ZINC000009228471 553223268 /nfs/dbraw/zinc/22/32/68/553223268.db2.gz OKOLURQEOWZVSI-NRFANRHFSA-N 1 0 509.680 2.882 50 10 KFCARO COc1ccc(N2CC[NH+](CCCNC(=O)CCCCCn3c(=O)[nH]c4ccccc4c3=O)CC2)cc1 ZINC000009529805 553277297 /nfs/dbraw/zinc/27/72/97/553277297.db2.gz IGLDYWXYKNUOQP-UHFFFAOYSA-N 1 0 507.635 2.587 50 10 KFCARO COc1ccc(N2CC[NH+](CCCNC(=O)C3CCC(Cn4c(=O)[nH]c5ccccc5c4=O)CC3)CC2)cc1 ZINC000009529828 553277293 /nfs/dbraw/zinc/27/72/93/553277293.db2.gz MFWKDUZBOOLKLZ-UHFFFAOYSA-N 1 0 533.673 2.833 50 10 KFCARO CCn1cc(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)c2cc(OC)c(OC)cc2c1=O ZINC000009776672 553306082 /nfs/dbraw/zinc/30/60/82/553306082.db2.gz HCJCZEWCQJWSGH-UHFFFAOYSA-N 1 0 508.619 2.989 50 10 KFCARO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)[N@H+](Cc3ccccc3O)C2)nn1 ZINC000011868005 1059462241 /nfs/dbraw/zinc/46/22/41/1059462241.db2.gz HSHWMWLBZKGMNH-ICSRJNTNSA-N 1 0 503.481 2.921 50 10 KFCARO CCOCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CC)CC2)SC1=S ZINC000012112400 553351164 /nfs/dbraw/zinc/35/11/64/553351164.db2.gz JRWMVRDORSLFDX-MNDPQUGUSA-N 1 0 501.678 2.773 50 10 KFCARO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)[N@H+](Cc3ccccc3O)C2)nn1 ZINC000014999094 553524608 /nfs/dbraw/zinc/52/46/08/553524608.db2.gz HSHWMWLBZKGMNH-QUCCMNQESA-N 1 0 503.481 2.921 50 10 KFCARO CCc1ccc2c(c1)[C@]1([NH2+][C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000016020000 553550887 /nfs/dbraw/zinc/55/08/87/553550887.db2.gz HMFPPESKNCQDQF-CVRJGYJLSA-N 1 0 515.541 2.963 50 10 KFCARO CCc1ccc2c(c1)[C@@]1([NH2+][C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000016020002 553550910 /nfs/dbraw/zinc/55/09/10/553550910.db2.gz HMFPPESKNCQDQF-PXMCIRSJSA-N 1 0 515.541 2.963 50 10 KFCARO CCc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000016020003 553550923 /nfs/dbraw/zinc/55/09/23/553550923.db2.gz HMFPPESKNCQDQF-XOSJJEKJSA-N 1 0 515.541 2.963 50 10 KFCARO CCc1ccc2c(c1)[C@@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000016020005 553550970 /nfs/dbraw/zinc/55/09/70/553550970.db2.gz HMFPPESKNCQDQF-KMGQHQDOSA-N 1 0 515.541 2.963 50 10 KFCARO O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000016020680 553550949 /nfs/dbraw/zinc/55/09/49/553550949.db2.gz QSOUOPFFXZGRBD-HGXGVQFASA-N 1 0 505.477 2.539 50 10 KFCARO O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000016020682 553550919 /nfs/dbraw/zinc/55/09/19/553550919.db2.gz QSOUOPFFXZGRBD-JYYLQKJRSA-N 1 0 505.477 2.539 50 10 KFCARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000016020684 553550975 /nfs/dbraw/zinc/55/09/75/553550975.db2.gz QSOUOPFFXZGRBD-KKBCGBJISA-N 1 0 505.477 2.539 50 10 KFCARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000016020686 553550880 /nfs/dbraw/zinc/55/08/80/553550880.db2.gz QSOUOPFFXZGRBD-YRCDICCDSA-N 1 0 505.477 2.539 50 10 KFCARO O=C1Nc2ccc(Cl)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000016020929 553550982 /nfs/dbraw/zinc/55/09/82/553550982.db2.gz CZTOQNOGECBLFJ-HGXGVQFASA-N 1 0 503.942 2.915 50 10 KFCARO O=C1Nc2ccc(Cl)cc2[C@@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000016020931 553550933 /nfs/dbraw/zinc/55/09/33/553550933.db2.gz CZTOQNOGECBLFJ-JYYLQKJRSA-N 1 0 503.942 2.915 50 10 KFCARO O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000016020933 553551127 /nfs/dbraw/zinc/55/11/27/553551127.db2.gz CZTOQNOGECBLFJ-KKBCGBJISA-N 1 0 503.942 2.915 50 10 KFCARO O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000016020935 553551214 /nfs/dbraw/zinc/55/12/14/553551214.db2.gz CZTOQNOGECBLFJ-YRCDICCDSA-N 1 0 503.942 2.915 50 10 KFCARO O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000016021697 553551132 /nfs/dbraw/zinc/55/11/32/553551132.db2.gz UYYOJRBRGCNQTK-HGXGVQFASA-N 1 0 503.942 2.915 50 10 KFCARO O=C1Nc2ccccc2[C@@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000016021698 553551204 /nfs/dbraw/zinc/55/12/04/553551204.db2.gz UYYOJRBRGCNQTK-JYYLQKJRSA-N 1 0 503.942 2.915 50 10 KFCARO O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000016021699 553551229 /nfs/dbraw/zinc/55/12/29/553551229.db2.gz UYYOJRBRGCNQTK-KKBCGBJISA-N 1 0 503.942 2.915 50 10 KFCARO O=C1Nc2ccccc2[C@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000016021700 553551182 /nfs/dbraw/zinc/55/11/82/553551182.db2.gz UYYOJRBRGCNQTK-YRCDICCDSA-N 1 0 503.942 2.915 50 10 KFCARO COCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000019707588 553615331 /nfs/dbraw/zinc/61/53/31/553615331.db2.gz PCWZQZRICYUHLO-FXBPSFAMSA-N 1 0 521.668 2.864 50 10 KFCARO COc1ccc(N2CC[NH+](CCCNC(=O)COCc3cc(-c4ccc5c(c4)OCO5)on3)CC2)cc1 ZINC000020249076 553629163 /nfs/dbraw/zinc/62/91/63/553629163.db2.gz ZJCQJTZGZXHCJX-UHFFFAOYSA-N 1 0 508.575 2.924 50 10 KFCARO CC[NH+](CC)CCNC(=O)C(=O)N[C@@H](C)[C@H](c1cccs1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000020289249 553634203 /nfs/dbraw/zinc/63/42/03/553634203.db2.gz BXUZNYRDMRSLJS-GBXCKJPGSA-N 1 0 501.697 2.583 50 10 KFCARO CC[NH+](CC)CCNC(=O)C(=O)N[C@H](C)[C@H](c1cccs1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000020289252 553634338 /nfs/dbraw/zinc/63/43/38/553634338.db2.gz BXUZNYRDMRSLJS-HYBUGGRVSA-N 1 0 501.697 2.583 50 10 KFCARO CC[NH+](CC)CCNC(=O)C(=O)N[C@@H](C)[C@@H](c1cccs1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000020289254 553634216 /nfs/dbraw/zinc/63/42/16/553634216.db2.gz BXUZNYRDMRSLJS-RDPSFJRHSA-N 1 0 501.697 2.583 50 10 KFCARO CC[NH+](CC)CCNC(=O)C(=O)N[C@H](C)[C@@H](c1cccs1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000020289256 553634186 /nfs/dbraw/zinc/63/41/86/553634186.db2.gz BXUZNYRDMRSLJS-YKSBVNFPSA-N 1 0 501.697 2.583 50 10 KFCARO CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCCC[NH+]3CCN(c4ccc(OC)cc4)CC3)c(O)c2c1 ZINC000049723024 554324696 /nfs/dbraw/zinc/32/46/96/554324696.db2.gz XBTJNJZJQKBKJH-UHFFFAOYSA-N 1 0 555.701 2.509 50 10 KFCARO CCc1ccc2c(c1)[C@]1([NH2+][C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070699500 553616533 /nfs/dbraw/zinc/61/65/33/553616533.db2.gz VVAJHKDQYMGEMR-ZLEDHLGDSA-N 1 0 541.560 2.552 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@@]1([NH2+][C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070699502 553616528 /nfs/dbraw/zinc/61/65/28/553616528.db2.gz VVAJHKDQYMGEMR-WAWVIVDZSA-N 1 0 541.560 2.552 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070699505 553616582 /nfs/dbraw/zinc/61/65/82/553616582.db2.gz VVAJHKDQYMGEMR-SJEQQYOWSA-N 1 0 541.560 2.552 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070699508 553616575 /nfs/dbraw/zinc/61/65/75/553616575.db2.gz VVAJHKDQYMGEMR-RBEXELFYSA-N 1 0 541.560 2.552 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@]1([NH2+][C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070701129 553620840 /nfs/dbraw/zinc/62/08/40/553620840.db2.gz VHUFKLNZFVLLNM-WWFOEIHLSA-N 1 0 527.533 2.557 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@@]1([NH2+][C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070701131 553620823 /nfs/dbraw/zinc/62/08/23/553620823.db2.gz VHUFKLNZFVLLNM-OMZITNSBSA-N 1 0 527.533 2.557 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070701133 553620815 /nfs/dbraw/zinc/62/08/15/553620815.db2.gz VHUFKLNZFVLLNM-BYOSCJPYSA-N 1 0 527.533 2.557 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070701136 553620908 /nfs/dbraw/zinc/62/09/08/553620908.db2.gz VHUFKLNZFVLLNM-VAUVAMSESA-N 1 0 527.533 2.557 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@]1([NH2+][C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000070701240 553621137 /nfs/dbraw/zinc/62/11/37/553621137.db2.gz DEYSWADUDUVMAW-ZCTJEENXSA-N 1 0 541.560 2.753 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@@]1([NH2+][C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000070701242 553621120 /nfs/dbraw/zinc/62/11/20/553621120.db2.gz DEYSWADUDUVMAW-QXQHHZKDSA-N 1 0 541.560 2.753 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000070701245 553621064 /nfs/dbraw/zinc/62/10/64/553621064.db2.gz DEYSWADUDUVMAW-AKKJASCUSA-N 1 0 541.560 2.753 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000070701248 553621036 /nfs/dbraw/zinc/62/10/36/553621036.db2.gz DEYSWADUDUVMAW-SHJMPOBASA-N 1 0 541.560 2.753 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@]1([NH2+][C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070701373 553621612 /nfs/dbraw/zinc/62/16/12/553621612.db2.gz RKVSPMXKWFVSSN-ZLEDHLGDSA-N 1 0 541.560 2.599 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@@]1([NH2+][C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070701376 553621725 /nfs/dbraw/zinc/62/17/25/553621725.db2.gz RKVSPMXKWFVSSN-WAWVIVDZSA-N 1 0 541.560 2.599 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070701377 553621686 /nfs/dbraw/zinc/62/16/86/553621686.db2.gz RKVSPMXKWFVSSN-SJEQQYOWSA-N 1 0 541.560 2.599 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070701379 553621603 /nfs/dbraw/zinc/62/16/03/553621603.db2.gz RKVSPMXKWFVSSN-RBEXELFYSA-N 1 0 541.560 2.599 50 10 biogenic KFCARO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000070705356 553625344 /nfs/dbraw/zinc/62/53/44/553625344.db2.gz HPHNEOJMOVENCK-UTGDAKJESA-N 1 0 561.978 2.999 50 10 biogenic KFCARO Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000070705358 553625312 /nfs/dbraw/zinc/62/53/12/553625312.db2.gz HPHNEOJMOVENCK-UTHFEYLPSA-N 1 0 561.978 2.999 50 10 biogenic KFCARO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000070705362 553625260 /nfs/dbraw/zinc/62/52/60/553625260.db2.gz HPHNEOJMOVENCK-MIWMSVFZSA-N 1 0 561.978 2.999 50 10 biogenic KFCARO Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000070705366 553625380 /nfs/dbraw/zinc/62/53/80/553625380.db2.gz HPHNEOJMOVENCK-HZOXQMALSA-N 1 0 561.978 2.999 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@]1([NH2+][C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)[C@H]31)C(=O)N2 ZINC000070705922 553626663 /nfs/dbraw/zinc/62/66/63/553626663.db2.gz KJDQGMIITGVSAH-SQILKSJHSA-N 1 0 571.630 2.883 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@@]1([NH2+][C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)[C@H]31)C(=O)N2 ZINC000070705927 553626727 /nfs/dbraw/zinc/62/67/27/553626727.db2.gz KJDQGMIITGVSAH-IVIDABRESA-N 1 0 571.630 2.883 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)[C@H]31)C(=O)N2 ZINC000070705931 553626710 /nfs/dbraw/zinc/62/67/10/553626710.db2.gz KJDQGMIITGVSAH-YPZQFWFNSA-N 1 0 571.630 2.883 50 10 biogenic KFCARO CCc1ccc2c(c1)[C@@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)[C@H]31)C(=O)N2 ZINC000070705940 553626989 /nfs/dbraw/zinc/62/69/89/553626989.db2.gz KJDQGMIITGVSAH-PERLVZDISA-N 1 0 571.630 2.883 50 10 biogenic KFCARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccc(Cl)cc32)cc1OC ZINC000070707316 553630454 /nfs/dbraw/zinc/63/04/54/553630454.db2.gz OHEMAVIQDGBOJN-SJEQQYOWSA-N 1 0 578.021 2.974 50 10 biogenic KFCARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccc(Cl)cc32)cc1OC ZINC000070707320 553630475 /nfs/dbraw/zinc/63/04/75/553630475.db2.gz OHEMAVIQDGBOJN-RBEXELFYSA-N 1 0 578.021 2.974 50 10 biogenic KFCARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccc(Cl)cc32)cc1OC ZINC000070707322 553630481 /nfs/dbraw/zinc/63/04/81/553630481.db2.gz OHEMAVIQDGBOJN-ZLEDHLGDSA-N 1 0 578.021 2.974 50 10 biogenic KFCARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccc(Cl)cc32)cc1OC ZINC000070707325 553630471 /nfs/dbraw/zinc/63/04/71/553630471.db2.gz OHEMAVIQDGBOJN-WAWVIVDZSA-N 1 0 578.021 2.974 50 10 biogenic KFCARO CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)CC1 ZINC000100763706 554469074 /nfs/dbraw/zinc/46/90/74/554469074.db2.gz BZQWXPLYLPYHFZ-STZFKDTASA-N 1 0 535.651 2.967 50 10 KFCARO COc1ccc(CCN2C(=O)/C(=C/c3c(=O)n4ccccc4nc3N3CCN(C)CC3)SC2=S)cc1OC ZINC000100770404 554471150 /nfs/dbraw/zinc/47/11/50/554471150.db2.gz UZVCUJYGLNDNJL-XLNRJJMWSA-N 1 0 551.694 2.907 50 10 KFCARO CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)CC1 ZINC000100886073 554508741 /nfs/dbraw/zinc/50/87/41/554508741.db2.gz BZQWXPLYLPYHFZ-KGENOOAVSA-N 1 0 535.651 2.967 50 10 KFCARO O=C1Nc2ccc(Cl)cc2[C@@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000101329795 554730477 /nfs/dbraw/zinc/73/04/77/554730477.db2.gz ACZWXHOAECGOCZ-SCPSAXBQSA-N 1 0 533.924 2.648 50 10 KFCARO O=C1Nc2ccc(Cl)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000101329797 554730485 /nfs/dbraw/zinc/73/04/85/554730485.db2.gz ACZWXHOAECGOCZ-XZDVHOLPSA-N 1 0 533.924 2.648 50 10 KFCARO O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000101329800 554730471 /nfs/dbraw/zinc/73/04/71/554730471.db2.gz ACZWXHOAECGOCZ-BPTZTRGCSA-N 1 0 533.924 2.648 50 10 KFCARO O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000101329802 554730481 /nfs/dbraw/zinc/73/04/81/554730481.db2.gz ACZWXHOAECGOCZ-RVMXKSSSSA-N 1 0 533.924 2.648 50 10 KFCARO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000101334846 554734093 /nfs/dbraw/zinc/73/40/93/554734093.db2.gz KXFBVFVJPXOQQG-IGGVYQGESA-N 1 0 547.951 2.844 50 10 KFCARO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000101334849 554734149 /nfs/dbraw/zinc/73/41/49/554734149.db2.gz KXFBVFVJPXOQQG-PKVHRPSESA-N 1 0 547.951 2.844 50 10 KFCARO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000101334853 554734115 /nfs/dbraw/zinc/73/41/15/554734115.db2.gz KXFBVFVJPXOQQG-GXCDUKDASA-N 1 0 547.951 2.844 50 10 KFCARO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000101334857 554734067 /nfs/dbraw/zinc/73/40/67/554734067.db2.gz KXFBVFVJPXOQQG-BMEWAZJXSA-N 1 0 547.951 2.844 50 10 KFCARO O=C1Nc2ccc(Cl)cc2[C@@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12 ZINC000101335317 554734294 /nfs/dbraw/zinc/73/42/94/554734294.db2.gz ZEVLNQPGMPTENN-HUDHWQHISA-N 1 0 547.951 2.690 50 10 KFCARO O=C1Nc2ccc(Cl)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12 ZINC000101335321 554734311 /nfs/dbraw/zinc/73/43/11/554734311.db2.gz ZEVLNQPGMPTENN-CKXGOFNASA-N 1 0 547.951 2.690 50 10 KFCARO O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12 ZINC000101335325 554734303 /nfs/dbraw/zinc/73/43/03/554734303.db2.gz ZEVLNQPGMPTENN-JFRXHZBCSA-N 1 0 547.951 2.690 50 10 KFCARO O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12 ZINC000101335328 554734333 /nfs/dbraw/zinc/73/43/33/554734333.db2.gz ZEVLNQPGMPTENN-VLRVBGRWSA-N 1 0 547.951 2.690 50 10 KFCARO O=C1Nc2ccc(Cl)cc2[C@@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000101337731 554734662 /nfs/dbraw/zinc/73/46/62/554734662.db2.gz ZNSVCGMGGRDYOL-HUDHWQHISA-N 1 0 547.951 2.643 50 10 KFCARO O=C1Nc2ccc(Cl)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000101337735 554734679 /nfs/dbraw/zinc/73/46/79/554734679.db2.gz ZNSVCGMGGRDYOL-CKXGOFNASA-N 1 0 547.951 2.643 50 10 KFCARO O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000101337739 554734552 /nfs/dbraw/zinc/73/45/52/554734552.db2.gz ZNSVCGMGGRDYOL-JFRXHZBCSA-N 1 0 547.951 2.643 50 10 KFCARO O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000101337743 554734501 /nfs/dbraw/zinc/73/45/01/554734501.db2.gz ZNSVCGMGGRDYOL-VLRVBGRWSA-N 1 0 547.951 2.643 50 10 KFCARO CN1CCN(C(=O)CCCCCN2C(=O)/C(=C3/SC(=S)N(CCCCCC(=O)N4CCN(C)CC4)C3=O)SC2=S)CC1 ZINC000150614150 571523247 /nfs/dbraw/zinc/52/32/47/571523247.db2.gz VIIAXLDGCHJQGA-VHXPQNKSSA-N 1 0 654.950 2.587 50 10 KFCARO C[C@@H](C[NH2+]Cc1cc(I)cc(I)c1[O-])CN1CC[NH+](C)CC1 ZINC000205260676 1059436109 /nfs/dbraw/zinc/43/61/09/1059436109.db2.gz OZCUFNUEUBGGHN-LBPRGKRZSA-N 1 0 529.204 2.575 50 10 KFCARO C[C@H](C[NH2+]Cc1cc(I)cc(I)c1[O-])CN1CC[NH+](C)CC1 ZINC000205260692 1059436170 /nfs/dbraw/zinc/43/61/70/1059436170.db2.gz OZCUFNUEUBGGHN-GFCCVEGCSA-N 1 0 529.204 2.575 50 10 KFCARO C[NH+]1CCN(C(C)(C)C[NH2+]Cc2cc(I)cc(I)c2[O-])CC1 ZINC000205272459 1059437362 /nfs/dbraw/zinc/43/73/62/1059437362.db2.gz OEGRFNRQOFZXQK-UHFFFAOYSA-N 1 0 529.204 2.717 50 10 KFCARO Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@H](Cc2ccc(O)c(O)c2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000229616466 572157306 /nfs/dbraw/zinc/15/73/06/572157306.db2.gz HPHNEOJMOVENCK-SSDLVIMLSA-N 1 0 561.978 2.999 50 10 KFCARO CCc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@@H]3C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)[C@@H]31)C(=O)N2 ZINC000229652664 572159140 /nfs/dbraw/zinc/15/91/40/572159140.db2.gz KJDQGMIITGVSAH-DINFFJJTSA-N 1 0 571.630 2.883 50 10 KFCARO Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000229992117 572177053 /nfs/dbraw/zinc/17/70/53/572177053.db2.gz HPHNEOJMOVENCK-YRROMXRBSA-N 1 0 561.978 2.999 50 10 KFCARO CCc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)[C@@H]31)C(=O)N2 ZINC000230034785 572180634 /nfs/dbraw/zinc/18/06/34/572180634.db2.gz KJDQGMIITGVSAH-STLKKDIWSA-N 1 0 571.630 2.883 50 10 KFCARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)[NH2+][C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1OC ZINC000247894861 572248731 /nfs/dbraw/zinc/24/87/31/572248731.db2.gz OHEMAVIQDGBOJN-FMNOFHGLSA-N 1 0 578.021 2.974 50 10 KFCARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)[NH2+][C@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1OC ZINC000247894868 572248565 /nfs/dbraw/zinc/24/85/65/572248565.db2.gz OHEMAVIQDGBOJN-HUTQFVMSSA-N 1 0 578.021 2.974 50 10 KFCARO Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@H](Cc2ccc(O)c(O)c2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000247897742 572248667 /nfs/dbraw/zinc/24/86/67/572248667.db2.gz HPHNEOJMOVENCK-MAMYROPKSA-N 1 0 561.978 2.999 50 10 KFCARO CCc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@@H]3C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)[C@H]31)C(=O)N2 ZINC000251995277 572259706 /nfs/dbraw/zinc/25/97/06/572259706.db2.gz KJDQGMIITGVSAH-DROFYTNMSA-N 1 0 571.630 2.883 50 10 KFCARO CC[NH+]1CCN([C@H](C)C[NH2+]Cc2cc(I)cc(I)c2[O-])CC1 ZINC000252536342 572262779 /nfs/dbraw/zinc/26/27/79/572262779.db2.gz IEZQIMFLOXKNLE-GFCCVEGCSA-N 1 0 529.204 2.717 50 10 KFCARO CC[NH+]1CCN([C@@H](C)C[NH2+]Cc2cc(I)cc(I)c2[O-])CC1 ZINC000252536343 572262731 /nfs/dbraw/zinc/26/27/31/572262731.db2.gz IEZQIMFLOXKNLE-LBPRGKRZSA-N 1 0 529.204 2.717 50 10 KFCARO CN1CC[NH+](CCCC[NH2+]Cc2cc(I)cc(I)c2[O-])CC1 ZINC000252549510 572263344 /nfs/dbraw/zinc/26/33/44/572263344.db2.gz RJXXLDAXJLZZDL-UHFFFAOYSA-N 1 0 529.204 2.719 50 10 KFCARO CC(C)[C@H](C[NH2+]Cc1cc(I)cc(I)c1[O-])N1CC[NH+](C)CC1 ZINC000252552489 572263452 /nfs/dbraw/zinc/26/34/52/572263452.db2.gz UTFHZDJOUFWUBK-INIZCTEOSA-N 1 0 543.231 2.963 50 10 KFCARO CC(C)[C@@H](C[NH2+]Cc1cc(I)cc(I)c1[O-])N1CC[NH+](C)CC1 ZINC000252552490 572263465 /nfs/dbraw/zinc/26/34/65/572263465.db2.gz UTFHZDJOUFWUBK-MRXNPFEDSA-N 1 0 543.231 2.963 50 10 KFCARO CC[NH+]1CCN(CCC[NH2+]Cc2cc(I)cc(I)c2[O-])CC1 ZINC000252571330 572263734 /nfs/dbraw/zinc/26/37/34/572263734.db2.gz XUWXEWPRZSEVAU-UHFFFAOYSA-N 1 0 529.204 2.719 50 10 KFCARO