smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000000665590 551517000 /nfs/dbraw/zinc/51/70/00/551517000.db2.gz IOQKFSASWAXVNP-HEHNFIMWSA-N 0 1 559.583 1.807 50 10 KDCAMN O=C([O-])CCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000008872571 553173501 /nfs/dbraw/zinc/17/35/01/553173501.db2.gz UYTDRPMHIGAZTI-VLGSPTGOSA-N 0 1 531.660 1.655 50 10 KDCAMN CC[C@H](C)N1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000009087745 553208785 /nfs/dbraw/zinc/20/87/85/553208785.db2.gz YUEMAVXKPJHJRD-YBXAONHESA-N 0 1 507.547 1.509 50 10 KDCAMN CCCCN1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000009089669 553209143 /nfs/dbraw/zinc/20/91/43/553209143.db2.gz HJZLKJKFWOLQLS-XEYRCQSKSA-N 0 1 507.547 1.510 50 10 KDCAMN CC[C@@H](C)N1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000009236216 553225588 /nfs/dbraw/zinc/22/55/88/553225588.db2.gz YUEMAVXKPJHJRD-AOOKUXKSSA-N 0 1 507.547 1.509 50 10 KDCAMN CC[C@H](C)N1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000009236220 553225599 /nfs/dbraw/zinc/22/55/99/553225599.db2.gz YUEMAVXKPJHJRD-ZWTZFDSSSA-N 0 1 507.547 1.509 50 10 KDCAMN CC[C@@H](C)N1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000009240362 553226104 /nfs/dbraw/zinc/22/61/04/553226104.db2.gz YUEMAVXKPJHJRD-STWLCTNKSA-N 0 1 507.547 1.509 50 10 KDCAMN CN1C(=O)N(C)C(=O)C2(Cc3cc(NC=C4C(=O)NC(=O)N(C(C)(C)C)C4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000009303078 553236367 /nfs/dbraw/zinc/23/63/67/553236367.db2.gz FJJVYUVOSKXAPC-IYICPGQYSA-N 0 1 522.562 1.421 50 10 KDCAMN CN1C(=O)N(C)C(=O)C2(Cc3cc(NC=C4C(=O)NC(=O)N(C(C)(C)C)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000009303079 553236472 /nfs/dbraw/zinc/23/64/72/553236472.db2.gz FJJVYUVOSKXAPC-QCUIPMNBSA-N 0 1 522.562 1.421 50 10 KDCAMN CCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000009348668 553244841 /nfs/dbraw/zinc/24/48/41/553244841.db2.gz UYXIHRDMOWBAIR-IYICPGQYSA-N 0 1 508.535 1.033 50 10 KDCAMN CCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000009348669 553244741 /nfs/dbraw/zinc/24/47/41/553244741.db2.gz UYXIHRDMOWBAIR-QCUIPMNBSA-N 0 1 508.535 1.033 50 10 KDCAMN CC[C@@H](C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000009429829 553260753 /nfs/dbraw/zinc/26/07/53/553260753.db2.gz XVXDBIZXLQJPLT-PCCAUTAQSA-N 0 1 522.562 1.421 50 10 KDCAMN CC[C@H](C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000009429830 553260852 /nfs/dbraw/zinc/26/08/52/553260852.db2.gz XVXDBIZXLQJPLT-WRCNFTOMSA-N 0 1 522.562 1.421 50 10 KDCAMN CC[C@@H](C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000009433905 553263613 /nfs/dbraw/zinc/26/36/13/553263613.db2.gz XVXDBIZXLQJPLT-AYKKCLASSA-N 0 1 522.562 1.421 50 10 KDCAMN CC[C@H](C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000009433906 553263661 /nfs/dbraw/zinc/26/36/61/553263661.db2.gz XVXDBIZXLQJPLT-IQWKDINOSA-N 0 1 522.562 1.421 50 10 KDCAMN COc1ccc(N2CCN(C(=O)c3c[nH]c4ccc(S(=O)(=O)N5CCOCC5)cc4c3=O)CC2)cc1 ZINC000009434195 553263795 /nfs/dbraw/zinc/26/37/95/553263795.db2.gz PRYANBAVWOZQNB-UHFFFAOYSA-N 0 1 512.588 1.520 50 10 KDCAMN CCCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000009446826 553265716 /nfs/dbraw/zinc/26/57/16/553265716.db2.gz XSHVZPOGTAIYED-FLXZHSAZSA-N 0 1 522.562 1.423 50 10 KDCAMN CC(C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000009487533 553272908 /nfs/dbraw/zinc/27/29/08/553272908.db2.gz HHLSGOLIHZWSDP-FXFXYLOPSA-N 0 1 508.535 1.031 50 10 KDCAMN CCCCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000009579561 553281901 /nfs/dbraw/zinc/28/19/01/553281901.db2.gz XSHVZPOGTAIYED-DQSGYLJSSA-N 0 1 522.562 1.423 50 10 KDCAMN CC(C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000009580633 553282052 /nfs/dbraw/zinc/28/20/52/553282052.db2.gz HHLSGOLIHZWSDP-QIPRVMPFSA-N 0 1 508.535 1.031 50 10 KDCAMN O=C1Nc2ccccc2[C@@]12N[C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000015958930 553546526 /nfs/dbraw/zinc/54/65/26/553546526.db2.gz ZQPXWJIOSBNZKO-CKXGOFNASA-N 0 1 513.506 1.990 50 10 biogenic KDCAMN O=C1Nc2ccccc2[C@@]12N[C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000015958931 553546558 /nfs/dbraw/zinc/54/65/58/553546558.db2.gz ZQPXWJIOSBNZKO-HUDHWQHISA-N 0 1 513.506 1.990 50 10 biogenic KDCAMN O=C1Nc2ccccc2[C@]12N[C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000015958932 553546579 /nfs/dbraw/zinc/54/65/79/553546579.db2.gz ZQPXWJIOSBNZKO-VLRVBGRWSA-N 0 1 513.506 1.990 50 10 biogenic KDCAMN O=C1Nc2ccccc2[C@]12N[C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000015958933 553546577 /nfs/dbraw/zinc/54/65/77/553546577.db2.gz ZQPXWJIOSBNZKO-JFRXHZBCSA-N 0 1 513.506 1.990 50 10 biogenic KDCAMN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(NCCC[NH+]3CCOCC3)nc12 ZINC000016701227 553574774 /nfs/dbraw/zinc/57/47/74/553574774.db2.gz IUGFJBNICIOEJW-VBKFSLOCSA-N 0 1 503.606 1.423 50 10 KDCAMN COc1ccc(N2CCN(CCCNC(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)cc1 ZINC000020104695 553689121 /nfs/dbraw/zinc/68/91/21/553689121.db2.gz NCRLTNSWJJFVMZ-UHFFFAOYSA-N 0 1 505.619 1.845 50 10 KDCAMN CCCN1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2C[N@H+](C)CCN32)C1=O ZINC000020566737 553673582 /nfs/dbraw/zinc/67/35/82/553673582.db2.gz ASSLEEJVAOWINN-XYSGSMRZSA-N 0 1 522.562 1.112 50 10 KDCAMN COC(=O)c1ccc2c(c1)[n-]c(=S)n(CC(=O)NCC[NH+]1CCN(c3ccc(OC)cc3)CC1)c2=O ZINC000032959223 553881846 /nfs/dbraw/zinc/88/18/46/553881846.db2.gz SOQGPXACCJHBLH-UHFFFAOYSA-N 0 1 511.604 1.419 50 10 KDCAMN COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCC(=O)NCC[NH+]1CCN(c3ccc(OC)cc3)CC1)c2=O ZINC000032959240 553882053 /nfs/dbraw/zinc/88/20/53/553882053.db2.gz QIUMCBQUXNNWRX-UHFFFAOYSA-N 0 1 525.631 1.809 50 10 KDCAMN CCCN1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2C[N@H+](C)CCN32)C1=O ZINC000035435275 554054687 /nfs/dbraw/zinc/05/46/87/554054687.db2.gz ASSLEEJVAOWINN-WPNIOXTASA-N 0 1 522.562 1.112 50 10 KDCAMN CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1 ZINC000043196885 554297808 /nfs/dbraw/zinc/29/78/08/554297808.db2.gz QHLVBNKYJGBCQJ-UHFFFAOYSA-N 0 1 532.527 1.924 50 10 in-vitro KDCAMN COc1c(O)c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079193178 553668656 /nfs/dbraw/zinc/66/86/56/553668656.db2.gz YJGFOEMLJCZCLE-IRPRPKMMSA-N 0 1 592.645 1.707 50 10 biogenic KDCAMN COc1c([O-])c(C[NH+]2CCC(Cc3ccccc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000085874732 553688516 /nfs/dbraw/zinc/68/85/16/553688516.db2.gz CWRHIBCQSUKTCK-AFOYLGMVSA-N 0 1 515.559 1.254 50 10 biogenic KDCAMN CCCCN1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000095483879 553702423 /nfs/dbraw/zinc/70/24/23/553702423.db2.gz HJZLKJKFWOLQLS-UMEYKSNOSA-N 0 1 507.547 1.510 50 10 KDCAMN CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4\C(=O)NC(=O)N(CCc5ccccc5)C4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000097967925 553925496 /nfs/dbraw/zinc/92/54/96/553925496.db2.gz NFHXWZVNEIKUIZ-BTZCDPCDSA-N 0 1 555.591 1.953 50 10 KDCAMN CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4\C(=O)NC(=O)N(CCc5ccccc5)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000097967926 553925276 /nfs/dbraw/zinc/92/52/76/553925276.db2.gz NFHXWZVNEIKUIZ-HWYOBBEWSA-N 0 1 555.591 1.953 50 10 KDCAMN CCCCCCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2C[N@H+](C)CCN32)C1=O ZINC000097968092 553927469 /nfs/dbraw/zinc/92/74/69/553927469.db2.gz DPZSDJSIFQOLBC-GFCAVMEOSA-N 0 1 564.643 1.442 50 10 KDCAMN CCCCCCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2C[N@H+](C)CCN32)C1=O ZINC000097968093 553927361 /nfs/dbraw/zinc/92/73/61/553927361.db2.gz DPZSDJSIFQOLBC-QDUHJBTASA-N 0 1 564.643 1.442 50 10 KDCAMN CN1C(=O)N(C)C(=O)C2(Cc3cc(NC=C4C(=O)NC(=O)N(C5CCCCC5)C4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000097968156 553928309 /nfs/dbraw/zinc/92/83/09/553928309.db2.gz SGWPAJUVAKZTBG-JENJNIGESA-N 0 1 548.600 1.955 50 10 KDCAMN CN1C(=O)N(C)C(=O)C2(Cc3cc(NC=C4C(=O)NC(=O)N(C5CCCCC5)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000097968157 553928254 /nfs/dbraw/zinc/92/82/54/553928254.db2.gz SGWPAJUVAKZTBG-DQYQWZCESA-N 0 1 548.600 1.955 50 10 KDCAMN CN1C(=O)N(C)C(=O)C2(Cc3cc(NC=C4C(=O)NC(=O)N(Cc5ccccc5)C4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000097968230 553929253 /nfs/dbraw/zinc/92/92/53/553929253.db2.gz MABXQLSVATWTGG-MNJKBJKMSA-N 0 1 556.579 1.823 50 10 KDCAMN CN1C(=O)N(C)C(=O)C2(Cc3cc(NC=C4C(=O)NC(=O)N(Cc5ccccc5)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000097968231 553929130 /nfs/dbraw/zinc/92/91/30/553929130.db2.gz MABXQLSVATWTGG-BARSGRSVSA-N 0 1 556.579 1.823 50 10 KDCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000103757388 555470320 /nfs/dbraw/zinc/47/03/20/555470320.db2.gz IOQKFSASWAXVNP-FXBPSFAMSA-N 0 1 559.583 1.807 50 10 KDCAMN COc1c(O)c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170621999 1066348452 /nfs/dbraw/zinc/34/84/52/1066348452.db2.gz YJGFOEMLJCZCLE-VZDGRSKNSA-N 0 1 592.645 1.707 50 10 KDCAMN COc1c(O)c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622000 1066348301 /nfs/dbraw/zinc/34/83/01/1066348301.db2.gz YJGFOEMLJCZCLE-QTEOSMIKSA-N 0 1 592.645 1.707 50 10 KDCAMN COc1c(O)c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000170622002 1066348223 /nfs/dbraw/zinc/34/82/23/1066348223.db2.gz YJGFOEMLJCZCLE-PDYHCGRXSA-N 0 1 592.645 1.707 50 10 KDCAMN COc1c([O-])c(C[NH+]2CCC(Cc3ccccc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622009 1066348331 /nfs/dbraw/zinc/34/83/31/1066348331.db2.gz CWRHIBCQSUKTCK-PEIMUEQGSA-N 0 1 515.559 1.254 50 10 KDCAMN COc1c([O-])c(C[NH+]2CCC(Cc3ccccc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622010 1066348388 /nfs/dbraw/zinc/34/83/88/1066348388.db2.gz CWRHIBCQSUKTCK-GBTWPGOASA-N 0 1 515.559 1.254 50 10 KDCAMN COc1c([O-])c(C[NH+]2CCC(Cc3ccccc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000170622011 1066348189 /nfs/dbraw/zinc/34/81/89/1066348189.db2.gz CWRHIBCQSUKTCK-URKLEXGHSA-N 0 1 515.559 1.254 50 10 KDCAMN COc1cc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)ccc1OCC(N)=O ZINC000217605126 571601886 /nfs/dbraw/zinc/60/18/86/571601886.db2.gz SEGPIVDWCUSBFQ-SFHVURJKSA-N 0 1 548.552 1.565 50 10 KDCAMN COc1cc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)ccc1OCC(N)=O ZINC000217605193 571601829 /nfs/dbraw/zinc/60/18/29/571601829.db2.gz SEGPIVDWCUSBFQ-GOSISDBHSA-N 0 1 548.552 1.565 50 10 KDCAMN Cn1c2ccc([C@@H](CC(=O)NCCc3ccc(O)c(O)c3)c3c(O)nc4ccccn4c3=O)cc2n(C)c1=O ZINC000218185553 571603724 /nfs/dbraw/zinc/60/37/24/571603724.db2.gz VRDGDZLPQKXUET-GOSISDBHSA-N 0 1 529.553 1.883 50 10 KDCAMN Cn1c2ccc([C@H](CC(=O)NCCc3ccc(O)c(O)c3)c3c(O)nc4ccccn4c3=O)cc2n(C)c1=O ZINC000218185634 571603778 /nfs/dbraw/zinc/60/37/78/571603778.db2.gz VRDGDZLPQKXUET-SFHVURJKSA-N 0 1 529.553 1.883 50 10 KDCAMN