smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(N(CCCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1 ZINC000223566695 569916374 /nfs/dbraw/zinc/91/63/74/569916374.db2.gz XTSANGLQHMCJBG-UHFFFAOYSA-N 0 1 474.627 2.310 40 10 JECBMN CN(CC(=O)NCc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000223894539 569926536 /nfs/dbraw/zinc/92/65/36/569926536.db2.gz JSIHZFWPOKHTMZ-UHFFFAOYSA-N 0 1 450.992 2.029 40 10 JECBMN CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000224566428 569948705 /nfs/dbraw/zinc/94/87/05/569948705.db2.gz UCGDXRDZPXPFRZ-UHFFFAOYSA-N 0 1 462.641 2.097 40 10 JECBMN CN1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)CC1 ZINC000225474177 569998572 /nfs/dbraw/zinc/99/85/72/569998572.db2.gz LNNZENIJGKLDDI-UHFFFAOYSA-N 0 1 456.612 2.156 40 10 JECBMN CN1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)CC1 ZINC000225492288 569999597 /nfs/dbraw/zinc/99/95/97/569999597.db2.gz BHZDNVYYXBMRAL-UHFFFAOYSA-N 0 1 474.602 2.295 40 10 JECBMN CN1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2)CC1 ZINC000225540773 570004032 /nfs/dbraw/zinc/00/40/32/570004032.db2.gz PIIIHASBIROARF-HXUWFJFHSA-N 0 1 474.602 2.295 40 10 JECBMN O=C(Cn1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c2ccccc21)NC[C@H]1CCCO1 ZINC000409207257 570167644 /nfs/dbraw/zinc/16/76/44/570167644.db2.gz UWZFCANDGYTMCY-BDBXIWDTSA-N 0 1 464.522 2.341 40 10 JECBMN Cc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C(=O)NC2=S)c1 ZINC000409245920 570184149 /nfs/dbraw/zinc/18/41/49/570184149.db2.gz AXKCAIUCEHMPLC-XSFVSMFZSA-N 0 1 465.531 2.064 40 10 JECBMN COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc(Br)c1OCC(N)=O ZINC000409270570 570189165 /nfs/dbraw/zinc/18/91/65/570189165.db2.gz QYNOUDPKJPBMQT-QPEQYQDCSA-N 0 1 490.335 2.153 40 10 JECBMN CN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2ccccc2)N3C)cc1 ZINC000022920942 555974665 /nfs/dbraw/zinc/97/46/65/555974665.db2.gz HRNAEOUEYGGOFQ-GSLIJJQTSA-N 0 1 463.626 2.222 40 10 biogenic,in-vitro JECBMN COc1cc(Cl)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)N1CCOCC1 ZINC000107934256 569857981 /nfs/dbraw/zinc/85/79/81/569857981.db2.gz JIRQVPWMMVBPOR-LDADJPATSA-N 0 1 471.897 2.048 40 10 JECBMN COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1Br ZINC000108286877 569859367 /nfs/dbraw/zinc/85/93/67/569859367.db2.gz PQHDBEONAUJNBF-NTUHNPAUSA-N 0 1 463.240 2.256 40 10 JECBMN CN1CCN(c2ccc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)cc2)CC1 ZINC000225514230 570001496 /nfs/dbraw/zinc/00/14/96/570001496.db2.gz SQJWBKZSPTUIOO-NRFANRHFSA-N 0 1 456.612 2.156 40 10 JECBMN Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)C(=O)NC1=S ZINC000408904244 570070342 /nfs/dbraw/zinc/07/03/42/570070342.db2.gz GZVCYMHVXLJODC-OQLLNIDSSA-N 0 1 474.336 2.453 40 10 JECBMN O=C(Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)N1CCOCC1 ZINC000409162163 570152324 /nfs/dbraw/zinc/15/23/24/570152324.db2.gz SFNNCSLTZYNOKC-KGENOOAVSA-N 0 1 472.501 2.162 40 10 JECBMN O=C(Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21)NC[C@@H]1CCCO1 ZINC000015228157 555887833 /nfs/dbraw/zinc/88/78/33/555887833.db2.gz DGZWSUZGKURVNN-PBGVMVHZSA-N 0 1 476.489 2.192 40 10 JECBMN COc1ccccc1N(CCCC(=O)NCc1ccc(N2CCN(C)CC2)cc1)S(C)(=O)=O ZINC000222951840 569895297 /nfs/dbraw/zinc/89/52/97/569895297.db2.gz PDOKCLQXWWATPS-UHFFFAOYSA-N 0 1 474.627 2.310 40 10 JECBMN CN1CCN(c2ccc(CNC(=O)CCCN(c3ccccc3F)S(C)(=O)=O)cc2)CC1 ZINC000223789761 569923416 /nfs/dbraw/zinc/92/34/16/569923416.db2.gz HMXOIEVJTZJHMU-UHFFFAOYSA-N 0 1 462.591 2.440 40 10 JECBMN CN1CCN(c2ccc(CNC(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1 ZINC000225096545 569974726 /nfs/dbraw/zinc/97/47/26/569974726.db2.gz AXDCIQALEHUIOQ-UHFFFAOYSA-N 0 1 465.019 2.170 40 10 JECBMN COc1ccc(N2CCN(CC(=O)Nc3ccc4nc(C)[nH]c4c3)[C@H](C(=O)N(C)C)C2)cc1 ZINC000257304948 570139854 /nfs/dbraw/zinc/13/98/54/570139854.db2.gz SNVHFVBYIQBJNH-QFIPXVFZSA-N 0 1 450.543 2.097 40 10 JECBMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)N1CCOCC1 ZINC000033722605 569632099 /nfs/dbraw/zinc/63/20/99/569632099.db2.gz VNRCBHTZLABQDT-BOPFTXTBSA-N 0 1 471.897 2.048 40 10 JECBMN COC(=O)COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC ZINC000408692072 570015285 /nfs/dbraw/zinc/01/52/85/570015285.db2.gz CTSVTMPLYZQORB-NTUHNPAUSA-N 0 1 481.299 2.414 40 10 JECBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OC(=O)c1ccccc1 ZINC000408888499 570065010 /nfs/dbraw/zinc/06/50/10/570065010.db2.gz WDJYKDIQIUZNCD-UHFFFAOYSA-N 0 1 492.225 2.268 40 10 JECBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409084402 570122577 /nfs/dbraw/zinc/12/25/77/570122577.db2.gz XEDVBNKVIBXRIN-UHFFFAOYSA-N 0 1 450.856 2.256 40 10 JECBMN COCCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 ZINC000409142963 570145476 /nfs/dbraw/zinc/14/54/76/570145476.db2.gz GECJRFVLQDUZJM-KGENOOAVSA-N 0 1 474.517 2.456 40 10 JECBMN CCOc1cccc([C@H]2[NH2+][C@](Cc3cnc[nH]3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c1O ZINC000009968589 195041280 /nfs/dbraw/zinc/04/12/80/195041280.db2.gz MXGAIUNQEBMILM-MAUQACMESA-N 0 1 490.516 2.026 40 10 JECBMN COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCN(C)CC4)cc3)CC2)cc1 ZINC000225501623 570000360 /nfs/dbraw/zinc/00/03/60/570000360.db2.gz YUAHGHNMFDZLPF-UHFFFAOYSA-N 0 1 486.638 2.164 40 10 JECBMN Cc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Br)cc1 ZINC000408764793 570037688 /nfs/dbraw/zinc/03/76/88/570037688.db2.gz VKSFRQLGIHXLEE-UHFFFAOYSA-N 0 1 465.281 2.275 40 10 JECBMN O=C(Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c2ccccc21)N1CCOCC1 ZINC000408963169 570086603 /nfs/dbraw/zinc/08/66/03/570086603.db2.gz XOWZFVPBLWIGOW-QGOAFFKASA-N 0 1 492.532 2.471 40 10 JECBMN COc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3OC)C(=O)NC2=S)cc1 ZINC000409232365 570178328 /nfs/dbraw/zinc/17/83/28/570178328.db2.gz QINJXWZIWTVZTD-CPNJWEJPSA-N 0 1 453.520 2.372 40 10 JECBMN CCN(CC)c1cc2c(cc1NC=C1C(=O)NC(=O)N(CCc3ccccc3)C1=O)n(C)c(=O)n2C ZINC000408526616 570186124 /nfs/dbraw/zinc/18/61/24/570186124.db2.gz BSVLFRFWUUJEPB-FBMGVBCBSA-N 0 1 490.564 2.340 40 10 JECBMN Cn1c2cc(NC=C3C(=O)NC(=O)N(CCc4ccccc4)C3=O)c(N3CCCC3)cc2n(C)c1=O ZINC000408529149 570187082 /nfs/dbraw/zinc/18/70/82/570187082.db2.gz HBQYSZDCLCSIEF-FBMGVBCBSA-N 0 1 488.548 2.094 40 10 JECBMN O=c1[nH]c2cc(NC=C3C(=O)NC(=O)N(CCc4ccccc4)C3=O)c(N3CCCC3)cc2[nH]1 ZINC000408537389 570190740 /nfs/dbraw/zinc/19/07/40/570190740.db2.gz DJNKFHUIOHKZFG-JQIJEIRASA-N 0 1 460.494 2.486 40 10 JECBMN CCOc1ccc(N2C(=O)/C(=C\c3ccc(OCC(=O)OC)c(OC)c3)C(=O)NC2=S)cc1 ZINC000009310876 555087005 /nfs/dbraw/zinc/08/70/05/555087005.db2.gz UCJQNOVEEMPMLI-BOPFTXTBSA-N 0 1 470.503 2.477 40 10 JECBMN COc1cccc([C@H]2[NH2+][C@](Cc3cnc[nH]3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c1O ZINC000015276769 555892191 /nfs/dbraw/zinc/89/21/91/555892191.db2.gz ZXWDWYSITBIUGA-LFALDJFMSA-N 0 1 496.907 2.294 40 10 JECBMN COc1cc(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)N1CCOCC1 ZINC000107934252 569857967 /nfs/dbraw/zinc/85/79/67/569857967.db2.gz JIRQVPWMMVBPOR-PDGQHHTCSA-N 0 1 471.897 2.048 40 10 JECBMN Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(N4CCOCC4)cc3)s2)c1 ZINC000223421420 569910765 /nfs/dbraw/zinc/91/07/65/569910765.db2.gz WQNZAESIHYEQBL-UHFFFAOYSA-N 0 1 473.580 2.414 40 10 JECBMN COc1ccc(N(CCCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000224726411 569954875 /nfs/dbraw/zinc/95/48/75/569954875.db2.gz FDNQWKYWXGLYGI-UHFFFAOYSA-N 0 1 474.627 2.310 40 10 JECBMN O=C(COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)Nc1ccccc1I ZINC000408752740 570034792 /nfs/dbraw/zinc/03/47/92/570034792.db2.gz GLYGNPPGXGZLJK-UHFFFAOYSA-N 0 1 491.241 2.058 40 10 JECBMN O=C(COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Br)Nc1ccccc1F ZINC000108214239 569859038 /nfs/dbraw/zinc/85/90/38/569859038.db2.gz BOLVEIRRMYFPKV-UHFFFAOYSA-N 0 1 462.231 2.355 40 10 JECBMN COc1ccc(N2CCN(CC(=O)Nc3ccc4nc(C)[nH]c4c3)[C@@H](C(=O)N(C)C)C2)cc1 ZINC000257304947 570139904 /nfs/dbraw/zinc/13/99/04/570139904.db2.gz SNVHFVBYIQBJNH-JOCHJYFZSA-N 0 1 450.543 2.097 40 10 JECBMN O=C(COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1)N1CCOCC1 ZINC000409242355 570182458 /nfs/dbraw/zinc/18/24/58/570182458.db2.gz REQHCZIWADIIQV-CPNJWEJPSA-N 0 1 485.949 2.409 40 10 JECBMN CCc1ccccc1N1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)NC1=S ZINC000409244921 570183749 /nfs/dbraw/zinc/18/37/49/570183749.db2.gz KPFWEFPLDHZLQK-HMMYKYKNSA-N 0 1 479.558 2.318 40 10 JECBMN Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C(=O)NC2=S)cc1 ZINC000409246746 570184539 /nfs/dbraw/zinc/18/45/39/570184539.db2.gz AWNLKZJHHHGDSL-XSFVSMFZSA-N 0 1 465.531 2.064 40 10 JECBMN CCS(=O)(=O)Nc1ccc(NS(=O)(=O)CC)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c1 ZINC000008870433 554765403 /nfs/dbraw/zinc/76/54/03/554765403.db2.gz KIHDOHVZKHZVDC-CQSZACIVSA-N 0 1 488.506 2.376 40 10 JECBMN CC(=O)C(=NNc1ccc(S(=O)(=O)N[C@@H]2NCC[C@H](C)N2)cc1)C(=O)Nc1ccccc1C ZINC000104123893 569841362 /nfs/dbraw/zinc/84/13/62/569841362.db2.gz WSRFWMXSXPJDBD-VKRAOQDMSA-N 0 1 472.571 2.208 40 10 JECBMN O=C(COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1)N1CCOCC1 ZINC000409239795 570181436 /nfs/dbraw/zinc/18/14/36/570181436.db2.gz FEOYHWKJQAOWOL-XDHOZWIPSA-N 0 1 485.949 2.409 40 10 JECBMN COC(=O)COc1c(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000035316276 569680566 /nfs/dbraw/zinc/68/05/66/569680566.db2.gz SPUXLOSSCKPQGA-ZSOIEALJSA-N 0 1 461.268 2.471 40 10 JECBMN O=C(COc1ccc(Br)cc1C=C1C(=O)NC(=O)NC1=O)Nc1ccccc1F ZINC000109026087 569860335 /nfs/dbraw/zinc/86/03/35/569860335.db2.gz YKALMRULKCVORP-UHFFFAOYSA-N 0 1 462.231 2.355 40 10 JECBMN Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCN(C)CC4)cc3)CC2)cc1 ZINC000225482896 569998918 /nfs/dbraw/zinc/99/89/18/569998918.db2.gz QNOAXUWPTXPIPR-UHFFFAOYSA-N 0 1 470.639 2.464 40 10 JECBMN COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1Br ZINC000408692318 570015547 /nfs/dbraw/zinc/01/55/47/570015547.db2.gz JRBAGOOVAVFJPS-MDWZMJQESA-N 0 1 451.273 2.405 40 10 JECBMN NC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408965239 570087275 /nfs/dbraw/zinc/08/72/75/570087275.db2.gz UWBIQDGUXMFEPQ-OQLLNIDSSA-N 0 1 460.309 2.145 40 10 JECBMN O=C(Cn1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c2ccccc21)NC[C@@H]1CCCO1 ZINC000409207258 570167642 /nfs/dbraw/zinc/16/76/42/570167642.db2.gz UWZFCANDGYTMCY-HRVJUDJTSA-N 0 1 464.522 2.341 40 10 JECBMN Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=S)N(NC(=O)c4cccs4)C3=O)cc21 ZINC000408535223 570189912 /nfs/dbraw/zinc/18/99/12/570189912.db2.gz VIKQXPBYRIVNFQ-AUWJEWJLSA-N 0 1 475.533 2.393 40 10 JECBMN COCCNC(=O)Cn1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000002316477 554145626 /nfs/dbraw/zinc/14/56/26/554145626.db2.gz RHZOLPZVZNFIQL-WOJGMQOQSA-N 0 1 450.451 2.499 40 10 JECBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)c(Br)cc1I ZINC000013915653 555647217 /nfs/dbraw/zinc/64/72/17/555647217.db2.gz XIBOXETWKZOAOV-UHFFFAOYSA-N 0 1 465.041 2.202 40 10 JECBMN CCOC(=O)COc1c(OCC)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000033647924 569629583 /nfs/dbraw/zinc/62/95/83/569629583.db2.gz UYKWTDHRZNEOPL-YBEGLDIGSA-N 0 1 455.423 2.397 40 10 JECBMN C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCC(=O)N1CCOCC1 ZINC000107609682 569856700 /nfs/dbraw/zinc/85/67/00/569856700.db2.gz HSPVETIBAJQQAQ-QNGOZBTKSA-N 0 1 477.517 2.123 40 10 JECBMN Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(N4CCN(C)CC4)cc3)C2)cc1 ZINC000225527745 570002693 /nfs/dbraw/zinc/00/26/93/570002693.db2.gz WVCNSGZNFTZNJK-JOCHJYFZSA-N 0 1 470.639 2.464 40 10 JECBMN O=C(Nc1nnc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)s1)c1ccccc1 ZINC000225698650 570015822 /nfs/dbraw/zinc/01/58/22/570015822.db2.gz FQFCUGRGZYFORZ-UHFFFAOYSA-N 0 1 459.553 2.106 40 10 JECBMN COCCCNC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c2ccccc21 ZINC000409204038 570166620 /nfs/dbraw/zinc/16/66/20/570166620.db2.gz BYTJBIALMGUHQN-UYRXBGFRSA-N 0 1 452.511 2.198 40 10 JECBMN Cc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C(=O)NC2=S)c1C ZINC000409230660 570177649 /nfs/dbraw/zinc/17/76/49/570177649.db2.gz FCINADBYFWWRNU-XSFVSMFZSA-N 0 1 479.558 2.372 40 10 JECBMN CN1CC2(CCN(Cc3ccccn3)CC2)COc2ccc(N3CCOCC3)cc2S1(=O)=O ZINC000306130412 570178263 /nfs/dbraw/zinc/17/82/63/570178263.db2.gz JFKLQXZCMSOBTP-UHFFFAOYSA-N 0 1 472.611 2.214 40 10 JECBMN CCOc1cccc([C@H]2[NH2+][C@](Cc3cnc[nH]3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c1O ZINC000015240813 555890335 /nfs/dbraw/zinc/89/03/35/555890335.db2.gz MXGAIUNQEBMILM-JJEXOMBSSA-N 0 1 490.516 2.026 40 10 JECBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)N1CCOCC1 ZINC000035352731 569681851 /nfs/dbraw/zinc/68/18/51/569681851.db2.gz TXQOJHDRKJTUJO-PDGQHHTCSA-N 0 1 485.924 2.438 40 10 JECBMN CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000223054537 569897929 /nfs/dbraw/zinc/89/79/29/569897929.db2.gz FZSLFLPVRUHWON-QHCPKHFHSA-N 0 1 474.627 2.308 40 10 JECBMN CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000223054482 569897943 /nfs/dbraw/zinc/89/79/43/569897943.db2.gz FZSLFLPVRUHWON-HSZRJFAPSA-N 0 1 474.627 2.308 40 10 JECBMN Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(N4CCOCC4)cc3)s2)cc1 ZINC000225018160 569969450 /nfs/dbraw/zinc/96/94/50/569969450.db2.gz RJCVVWVVOLXJNU-UHFFFAOYSA-N 0 1 473.580 2.414 40 10 JECBMN COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(I)c1O ZINC000408692622 570015411 /nfs/dbraw/zinc/01/54/11/570015411.db2.gz QWZCFMAKDQVRRE-IZZDOVSWSA-N 0 1 456.236 2.410 40 10 JECBMN O=C(COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)Nc1ccc(I)cc1 ZINC000408764228 570037637 /nfs/dbraw/zinc/03/76/37/570037637.db2.gz LTOUTBOHYXXXBF-UHFFFAOYSA-N 0 1 491.241 2.058 40 10 JECBMN CCOc1cccc([C@@H]2[NH2+][C@](Cc3cnc[nH]3)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1O ZINC000250515228 570079062 /nfs/dbraw/zinc/07/90/62/570079062.db2.gz MXGAIUNQEBMILM-YRKFHGTDSA-N 0 1 490.516 2.026 40 10 JECBMN Cc1ccccc1N1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)NC1=S ZINC000409234772 570179291 /nfs/dbraw/zinc/17/92/91/570179291.db2.gz YBOATSFWHWTSPL-XMHGGMMESA-N 0 1 465.531 2.064 40 10 JECBMN NC(=O)COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Br ZINC000409259782 570187447 /nfs/dbraw/zinc/18/74/47/570187447.db2.gz FGPQWQKWOWLDNP-JYRVWZFOSA-N 0 1 460.309 2.145 40 10 JECBMN CC1=NN(c2ccccc2)C(=O)C1=CNc1cc2c(cc1N1CCN(C)CC1)n(C)c(=O)n2C ZINC000408532233 570188550 /nfs/dbraw/zinc/18/85/50/570188550.db2.gz QALAGQBOPUUZFF-MNDPQUGUSA-N 0 1 459.554 2.347 40 10 JECBMN CCOc1cccc([C@@H]2[NH2+][C@](Cc3cnc[nH]3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1O ZINC000015240810 555890432 /nfs/dbraw/zinc/89/04/32/555890432.db2.gz MXGAIUNQEBMILM-JYEBCORGSA-N 0 1 490.516 2.026 40 10 JECBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)cc1OCC(N)=O ZINC000108250495 569859298 /nfs/dbraw/zinc/85/92/98/569859298.db2.gz OPMYVKVPJJDYSY-ZSOIEALJSA-N 0 1 460.284 2.173 40 10 JECBMN CN1CCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)cc2)CC1 ZINC000224025227 569931005 /nfs/dbraw/zinc/93/10/05/569931005.db2.gz DVXMNAGMPAMYFA-UHFFFAOYSA-N 0 1 454.596 2.216 40 10 JECBMN COC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC ZINC000408692033 570015348 /nfs/dbraw/zinc/01/53/48/570015348.db2.gz BTLGMEYRGOFNEJ-NTUHNPAUSA-N 0 1 481.299 2.414 40 10 JECBMN CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C(=O)NC2=S)cc1 ZINC000409233312 570178719 /nfs/dbraw/zinc/17/87/19/570178719.db2.gz FLNQEQGYCURFIH-RCCKNPSSSA-N 0 1 495.557 2.154 40 10 JECBMN CCOc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C(=O)NC2=S)c1 ZINC000409235301 570179371 /nfs/dbraw/zinc/17/93/71/570179371.db2.gz BBVWCYZBQZYANZ-KGENOOAVSA-N 0 1 495.557 2.154 40 10 JECBMN CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc(Cl)c1OCC(N)=O ZINC000409268172 570188877 /nfs/dbraw/zinc/18/88/77/570188877.db2.gz RARWPFZCUGSLNF-ZSOIEALJSA-N 0 1 459.911 2.434 40 10 JECBMN COCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c2ccccc21 ZINC000006136188 554508186 /nfs/dbraw/zinc/50/81/86/554508186.db2.gz GUIKTKUFLWJGGV-CPNJWEJPSA-N 0 1 462.531 2.235 40 10 JECBMN Cn1c(COc2ccccc2)nnc1Sc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1[N+](=O)[O-] ZINC000059490108 569605948 /nfs/dbraw/zinc/60/59/48/569605948.db2.gz BSJARRRPSNZQKA-UHFFFAOYSA-N 0 1 480.462 2.203 40 10 JECBMN CC(=O)C(=NNc1ccc(S(=O)(=O)N[C@@H]2NCC[C@H](C)N2)cc1)C(=O)Nc1ccccc1C ZINC000104123888 569841358 /nfs/dbraw/zinc/84/13/58/569841358.db2.gz WSRFWMXSXPJDBD-QJULHMBQSA-N 0 1 472.571 2.208 40 10 JECBMN COC(=O)COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000110221610 569860721 /nfs/dbraw/zinc/86/07/21/569860721.db2.gz CTEJOECVTMQTHA-AWNIVKPZSA-N 0 1 493.266 2.265 40 10 JECBMN C[C@@H](C(=O)NCc1ccc(N2CCN(C)CC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000223345330 569908074 /nfs/dbraw/zinc/90/80/74/569908074.db2.gz HBTADEVKJYDCSN-INIZCTEOSA-N 0 1 466.554 2.188 40 10 JECBMN CN1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)cc2)CC1 ZINC000225514197 570001469 /nfs/dbraw/zinc/00/14/69/570001469.db2.gz SQJWBKZSPTUIOO-OAQYLSRUSA-N 0 1 456.612 2.156 40 10 JECBMN Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)s1 ZINC000225832404 570023855 /nfs/dbraw/zinc/02/38/55/570023855.db2.gz AIRBIDVICHZAMR-UHFFFAOYSA-N 0 1 473.580 2.414 40 10 JECBMN Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(N4CCN(C)CC4)cc3)C2)cc1 ZINC000260910123 570163376 /nfs/dbraw/zinc/16/33/76/570163376.db2.gz WVCNSGZNFTZNJK-QFIPXVFZSA-N 0 1 470.639 2.464 40 10 JECBMN CCS(=O)(=O)Nc1ccc(NS(=O)(=O)CC)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c1 ZINC000008870432 554765450 /nfs/dbraw/zinc/76/54/50/554765450.db2.gz KIHDOHVZKHZVDC-AWEZNQCLSA-N 0 1 488.506 2.376 40 10 JECBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCC(N)=O ZINC000033721243 569632091 /nfs/dbraw/zinc/63/20/91/569632091.db2.gz XIEGAVAXRPQOHJ-ZSOIEALJSA-N 0 1 460.284 2.173 40 10 JECBMN O=C(COc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O)N1CCOCC1 ZINC000033825031 569635754 /nfs/dbraw/zinc/63/57/54/569635754.db2.gz DDLYOTAJVTZTOE-AQTBWJFISA-N 0 1 486.322 2.148 40 10 JECBMN COC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I ZINC000034868381 569668169 /nfs/dbraw/zinc/66/81/69/569668169.db2.gz TZHZSOXHYGPYIH-ZROIWOOFSA-N 0 1 478.242 2.304 40 10 JECBMN CC(=O)C(=NNc1ccc(S(=O)(=O)N[C@@H]2NCC[C@H](C)N2)cc1)C(=O)Nc1ccccc1C ZINC000104123897 569841354 /nfs/dbraw/zinc/84/13/54/569841354.db2.gz WSRFWMXSXPJDBD-VOEKTGPWSA-N 0 1 472.571 2.208 40 10 JECBMN COC(=O)COc1c(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1OC ZINC000107829326 569857582 /nfs/dbraw/zinc/85/75/82/569857582.db2.gz ZBCNKLCWZSHJCZ-OQLLNIDSSA-N 0 1 461.268 2.471 40 10 JECBMN CN1CCN(c2ccc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)cc2)CC1 ZINC000225311174 569989675 /nfs/dbraw/zinc/98/96/75/569989675.db2.gz HRJVNAXOXYNVFH-UHFFFAOYSA-N 0 1 472.596 2.021 40 10 JECBMN NC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1 ZINC000408905526 570070616 /nfs/dbraw/zinc/07/06/16/570070616.db2.gz YSTRLBVXFPEZPI-OVCLIPMQSA-N 0 1 460.309 2.145 40 10 JECBMN O=C(Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c2ccccc21)N1CCOCC1 ZINC000408962970 570086687 /nfs/dbraw/zinc/08/66/87/570086687.db2.gz WNKIINRNIMQUMS-XSFVSMFZSA-N 0 1 474.542 2.331 40 10 JECBMN CCc1cccc2c(/C=C3/C(=O)NC(=O)N(C4CCCC4)C3=O)cn(CC(=O)N3CCOCC3)c21 ZINC000409204994 570166905 /nfs/dbraw/zinc/16/69/05/570166905.db2.gz FCFAUCANIATAFF-STZFKDTASA-N 0 1 478.549 2.467 40 10 JECBMN Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C(=O)NC2=S)c(C)c1 ZINC000409247791 570184798 /nfs/dbraw/zinc/18/47/98/570184798.db2.gz NXEASRGCOXRGBU-XSFVSMFZSA-N 0 1 479.558 2.372 40 10 JECBMN Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C(=O)NC2=S)c1 ZINC000409249219 570185307 /nfs/dbraw/zinc/18/53/07/570185307.db2.gz JUOJYQUPZBNHOF-KGENOOAVSA-N 0 1 479.558 2.372 40 10 JECBMN CCOc1cccc([C@@H]2[NH2+][C@](Cc3cnc[nH]3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1O ZINC000009968590 195041322 /nfs/dbraw/zinc/04/13/22/195041322.db2.gz MXGAIUNQEBMILM-FUSMBFRDSA-N 0 1 490.516 2.026 40 10 JECBMN CN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCc4ccccc42)N3C)cc1 ZINC000022920894 555974719 /nfs/dbraw/zinc/97/47/19/555974719.db2.gz YOLGUBGGAMTWAT-RELGLDOUSA-N 0 1 475.637 2.495 40 10 biogenic,in-vitro JECBMN O=C(COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Br)N1CCOCC1 ZINC000034793022 569660719 /nfs/dbraw/zinc/66/07/19/569660719.db2.gz KIICVVRYEZBNHD-ATVHPVEESA-N 0 1 486.322 2.148 40 10 JECBMN NC(=O)C1CCN(CC(=O)N/C=C2\C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)CC1 ZINC000100431475 569760893 /nfs/dbraw/zinc/76/08/93/569760893.db2.gz IGDKJPUJYWHUIB-JXAWBTAJSA-N 0 1 488.573 2.245 40 10 JECBMN CC(=O)C(=NNc1ccc(S(=O)(=O)N[C@@H]2NCC[C@H](C)N2)cc1)C(=O)Nc1ccccc1C ZINC000104123882 569841388 /nfs/dbraw/zinc/84/13/88/569841388.db2.gz WSRFWMXSXPJDBD-CAKGQWHWSA-N 0 1 472.571 2.208 40 10 JECBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000409040599 570107442 /nfs/dbraw/zinc/10/74/42/570107442.db2.gz GXARVBNBHPHZPA-UHFFFAOYSA-N 0 1 474.267 2.225 40 10 JECBMN Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C(=O)NC2=S)cc1C ZINC000409237417 570180360 /nfs/dbraw/zinc/18/03/60/570180360.db2.gz IOGHVHGADGJKTP-KGENOOAVSA-N 0 1 479.558 2.372 40 10 JECBMN CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C(=O)NC2=S)cc1 ZINC000409238111 570180645 /nfs/dbraw/zinc/18/06/45/570180645.db2.gz CCQPSYGJBCLKBM-RCCKNPSSSA-N 0 1 479.558 2.318 40 10 JECBMN O=C(Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21)NC[C@H]1CCCO1 ZINC000015228159 555887918 /nfs/dbraw/zinc/88/79/18/555887918.db2.gz DGZWSUZGKURVNN-MLHZQLSASA-N 0 1 476.489 2.192 40 10 JECBMN C[C@H](C(=O)NCc1ccc(N2CCN(C)CC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000223345371 569908078 /nfs/dbraw/zinc/90/80/78/569908078.db2.gz HBTADEVKJYDCSN-MRXNPFEDSA-N 0 1 466.554 2.188 40 10 JECBMN CN1CCN(c2ccc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2)CC1 ZINC000225540809 570004009 /nfs/dbraw/zinc/00/40/09/570004009.db2.gz PIIIHASBIROARF-FQEVSTJZSA-N 0 1 474.602 2.295 40 10 JECBMN COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1I ZINC000408692826 570015576 /nfs/dbraw/zinc/01/55/76/570015576.db2.gz WHDTYCSYGMDXHJ-MDWZMJQESA-N 0 1 498.273 2.247 40 10 JECBMN NC(=O)COc1ccc(Br)cc1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000409259412 570187325 /nfs/dbraw/zinc/18/73/25/570187325.db2.gz ZHUGZZINVMHWCD-ZROIWOOFSA-N 0 1 460.309 2.145 40 10 JECBMN