smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CCC[N@H+](CN2c3ccccc3C3(OCC(CO)([N+](=O)[O-])CO3)C2=O)C1 ZINC000000784125 570328645 /nfs/dbraw/zinc/32/86/45/570328645.db2.gz RFUUEWFNHZZBRC-YCMKEVRSSA-N 1 2 391.424 0.930 50 5 GCBALO C[C@H]1CCC[N@@H+](CN2c3ccccc3C3(OCC(CO)([N+](=O)[O-])CO3)C2=O)C1 ZINC000000784125 570328648 /nfs/dbraw/zinc/32/86/48/570328648.db2.gz RFUUEWFNHZZBRC-YCMKEVRSSA-N 1 2 391.424 0.930 50 5 GCBALO C[N@@H+]1CCO[C@H](CNC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C1 ZINC000058151617 1200046802 /nfs/dbraw/zinc/04/68/02/1200046802.db2.gz JBERFTLVFDSHHW-CYBMUJFWSA-N 1 2 378.385 0.730 50 5 GCBALO C[N@H+]1CCO[C@H](CNC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C1 ZINC000058151617 1200046809 /nfs/dbraw/zinc/04/68/09/1200046809.db2.gz JBERFTLVFDSHHW-CYBMUJFWSA-N 1 2 378.385 0.730 50 5 GCBALO O=C1N(C[NH+]2CCCCC2)c2ccccc2C12OCC(CO)([N+](=O)[O-])CO2 ZINC000016524577 211216186 /nfs/dbraw/zinc/21/61/86/211216186.db2.gz QZNIOSAKCOSXMH-UHFFFAOYSA-N 1 2 377.397 0.684 50 5 GCBALO CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](CCO)CC1 ZINC000019830956 210299982 /nfs/dbraw/zinc/29/99/82/210299982.db2.gz ZRAJYMGQAUPGEI-UHFFFAOYSA-N 1 2 386.474 0.740 50 5 GCBALO COC(=O)c1cc2c(nc3ccccn3c2=O)n(CC[NH+]2CCOCC2)c1=N ZINC000000788660 209265009 /nfs/dbraw/zinc/26/50/09/209265009.db2.gz CTIJTKUJGTVFQY-UHFFFAOYSA-N 1 2 383.408 0.247 50 5 GCBALO COC1(C)CN(c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])C1 ZINC000095980897 211291383 /nfs/dbraw/zinc/29/13/83/211291383.db2.gz SLAAQMFDKCGLKE-UHFFFAOYSA-N 1 2 384.458 0.756 50 5 GCBALO COC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CC[NH+]2CCOCC2)c1=N ZINC000000788662 570330698 /nfs/dbraw/zinc/33/06/98/570330698.db2.gz PCAUITFFVBERLN-UHFFFAOYSA-N 1 2 397.435 0.556 50 5 GCBALO O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@@H]12 ZINC000035894309 570474230 /nfs/dbraw/zinc/47/42/30/570474230.db2.gz UTIKMIPDLCKRHU-WMZOPIPTSA-N 1 2 390.440 0.421 50 5 GCBALO O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@H]12 ZINC000035894305 570474256 /nfs/dbraw/zinc/47/42/56/570474256.db2.gz UTIKMIPDLCKRHU-FUHWJXTLSA-N 1 2 390.440 0.421 50 5 GCBALO Cc1cccn2c1nc1c(cc(C(N)=S)c(=N)n1CC[NH+]1CCOCC1)c2=O ZINC000004480424 570377394 /nfs/dbraw/zinc/37/73/94/570377394.db2.gz ZGZQMIUTRANOQE-UHFFFAOYSA-N 1 2 398.492 0.403 50 5 GCBALO C[C@@H]1CCC[N@H+](CN2c3ccccc3C3(OCC(CO)([N+](=O)[O-])CO3)C2=O)C1 ZINC000000784126 209265054 /nfs/dbraw/zinc/26/50/54/209265054.db2.gz RFUUEWFNHZZBRC-FTXHTYHOSA-N 1 2 391.424 0.930 50 5 GCBALO C[C@@H]1CCC[N@@H+](CN2c3ccccc3C3(OCC(CO)([N+](=O)[O-])CO3)C2=O)C1 ZINC000000784126 209265056 /nfs/dbraw/zinc/26/50/56/209265056.db2.gz RFUUEWFNHZZBRC-FTXHTYHOSA-N 1 2 391.424 0.930 50 5 GCBALO O=C(CCn1cc[nH+]c1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000009155993 204300914 /nfs/dbraw/zinc/30/09/14/204300914.db2.gz JWJMLYIQXJXIDN-UHFFFAOYSA-N 1 2 393.425 0.715 50 5 GCBALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC[C@H](O)C3)c([N+](=O)[O-])c2)CC1 ZINC000023709422 211790638 /nfs/dbraw/zinc/79/06/38/211790638.db2.gz FRNQZBULLGWMQP-ZDUSSCGKSA-N 1 2 384.458 0.492 50 5 GCBALO CCNC(=O)c1cc2c(nc3ccccn3c2=O)n(CC[NH+]2CCOCC2)c1=N ZINC000000788680 570330807 /nfs/dbraw/zinc/33/08/07/570330807.db2.gz BFZWYKPNTUVIKP-UHFFFAOYSA-N 1 2 396.451 0.211 50 5 GCBALO CCOC(=O)c1cc2c(nc3ccccn3c2=O)n(CC[NH+]2CCOCC2)c1=N ZINC000000788664 209265317 /nfs/dbraw/zinc/26/53/17/209265317.db2.gz MTGKHIZCIHNATD-UHFFFAOYSA-N 1 2 397.435 0.638 50 5 GCBALO CN1CCN(C(=O)c2cc(C(=O)N3CC[NH+](C)CC3)cc([N+](=O)[O-])c2)CC1 ZINC000020130796 210317885 /nfs/dbraw/zinc/31/78/85/210317885.db2.gz HOQGAIOJBNRKHP-UHFFFAOYSA-N 1 2 375.429 0.370 50 5 GCBALO O=C1CCC(=O)N1CC[NH+]1CCN(c2ncc([N+](=O)[O-])c(NC3CC3)n2)CC1 ZINC000065945323 136164324 /nfs/dbraw/zinc/16/43/24/136164324.db2.gz SKOKWYGFVGJGHH-UHFFFAOYSA-N 1 2 389.416 0.230 50 5 GCBALO COCCn1ccc2nc3ccn(CC[NH+]4CCOCC4)c(=O)c3cc2c1=O ZINC000036365060 570564105 /nfs/dbraw/zinc/56/41/05/570564105.db2.gz GVUFIIYUKXVNJP-UHFFFAOYSA-N 1 2 384.436 0.690 50 5 GCBALO CNS(=O)(=O)c1ccc(NCC(C)(C)[NH+]2CCN(C)CC2)c([N+](=O)[O-])c1 ZINC000025060667 570709961 /nfs/dbraw/zinc/70/99/61/570709961.db2.gz OHGDQNSMBFBYCA-UHFFFAOYSA-N 1 2 385.490 0.941 50 5 GCBALO C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)n1cc[nH+]c1 ZINC000040143474 1200301652 /nfs/dbraw/zinc/30/16/52/1200301652.db2.gz GKKFZOZFGBKONF-ZDUSSCGKSA-N 1 2 393.425 0.885 50 5 GCBALO Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCC[N@@H+](CC(=O)N(C)C)CC2)c1C ZINC000024688869 570278985 /nfs/dbraw/zinc/27/89/85/570278985.db2.gz FYDCADPNRYAXGB-UHFFFAOYSA-N 1 2 398.485 0.996 50 5 GCBALO Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCC[N@H+](CC(=O)N(C)C)CC2)c1C ZINC000024688869 570278986 /nfs/dbraw/zinc/27/89/86/570278986.db2.gz FYDCADPNRYAXGB-UHFFFAOYSA-N 1 2 398.485 0.996 50 5 GCBALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)N(C)C)CC2)cc1[N+](=O)[O-] ZINC000024688575 570405581 /nfs/dbraw/zinc/40/55/81/570405581.db2.gz YXGPCWLVUNYJSD-UHFFFAOYSA-N 1 2 384.458 0.688 50 5 GCBALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)N(C)C)CC2)cc1[N+](=O)[O-] ZINC000024688575 570405584 /nfs/dbraw/zinc/40/55/84/570405584.db2.gz YXGPCWLVUNYJSD-UHFFFAOYSA-N 1 2 384.458 0.688 50 5 GCBALO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH+](CCCn2cncn2)CC1 ZINC000095350403 208158575 /nfs/dbraw/zinc/15/85/75/208158575.db2.gz KVZSIXAIKCAPMP-UHFFFAOYSA-N 1 2 380.430 0.583 50 5 GCBALO CNC(=O)c1cc2c(nc3ccc(C)cn3c2=O)n(CC[NH+]2CCOCC2)c1=N ZINC000000788679 212180915 /nfs/dbraw/zinc/18/09/15/212180915.db2.gz FNZQKXZZMHZBEF-UHFFFAOYSA-N 1 2 396.451 0.129 50 5 GCBALO CC1CC[NH+](CN2c3ccccc3C3(OCC(CO)([N+](=O)[O-])CO3)C2=O)CC1 ZINC000004558161 570882121 /nfs/dbraw/zinc/88/21/21/570882121.db2.gz SAKBIDSEABOFDE-UHFFFAOYSA-N 1 2 391.424 0.930 50 5 GCBALO C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)n1cc[nH+]c1 ZINC000040143476 1200301499 /nfs/dbraw/zinc/30/14/99/1200301499.db2.gz GKKFZOZFGBKONF-CYBMUJFWSA-N 1 2 393.425 0.885 50 5 GCBALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC[C@H](CO)C3)c([N+](=O)[O-])c2)CC1 ZINC000015210056 221333859 /nfs/dbraw/zinc/33/38/59/221333859.db2.gz WVPRJPJKOKWFIC-AWEZNQCLSA-N 1 2 398.485 0.740 50 5 GCBALO C[C@@H]1CN(c2nc(NCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])C[C@H](C)O1 ZINC000013769720 207000088 /nfs/dbraw/zinc/00/00/88/207000088.db2.gz PDCXSFOPCAPIOP-TXEJJXNPSA-N 1 2 381.437 0.325 50 5 GCBALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC[C@@H](CO)C3)c([N+](=O)[O-])c2)CC1 ZINC000015210055 207047948 /nfs/dbraw/zinc/04/79/48/207047948.db2.gz WVPRJPJKOKWFIC-CQSZACIVSA-N 1 2 398.485 0.740 50 5 GCBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)N1CCNC1=O ZINC000035269420 570278822 /nfs/dbraw/zinc/27/88/22/570278822.db2.gz ZSPITNUAVOJQSE-UHFFFAOYSA-N 1 2 384.396 0.817 50 5 GCBALO CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CC[NH+](C)CC2)CC1 ZINC000035347535 570343493 /nfs/dbraw/zinc/34/34/93/570343493.db2.gz VMARIWRVTDUYQU-UHFFFAOYSA-N 1 2 383.474 0.283 50 5 GCBALO O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@@H]12 ZINC000035894311 570474279 /nfs/dbraw/zinc/47/42/79/570474279.db2.gz UTIKMIPDLCKRHU-AEFFLSMTSA-N 1 2 390.440 0.421 50 5 GCBALO Cc1ccc(S(=O)(=O)NC2CC[NH+](CC(=O)NC3CC3)CC2)cc1[N+](=O)[O-] ZINC000032934604 570946950 /nfs/dbraw/zinc/94/69/50/570946950.db2.gz ZNQKJEZJEAVWSO-UHFFFAOYSA-N 1 2 396.469 0.925 50 5 GCBALO CNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CC[NH+]2CCOCC2)c1=N ZINC000000727950 212177738 /nfs/dbraw/zinc/17/77/38/212177738.db2.gz XZQFGZLMADGJDK-UHFFFAOYSA-N 1 2 396.451 0.129 50 5 GCBALO CCn1c(=N)c(C(=O)NCC[NH+]2CCOCC2)cc2c1nc1ccccn1c2=O ZINC000000788790 206321164 /nfs/dbraw/zinc/32/11/64/206321164.db2.gz WXQNARHFQBAFTE-UHFFFAOYSA-N 1 2 396.451 0.211 50 5 GCBALO C[C@H]1CN(c2nc(NCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])C[C@H](C)O1 ZINC000020391854 207190144 /nfs/dbraw/zinc/19/01/44/207190144.db2.gz PDCXSFOPCAPIOP-RYUDHWBXSA-N 1 2 381.437 0.325 50 5 GCBALO C[N@@H+]1CCO[C@@H](CNC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C1 ZINC000058151621 222041050 /nfs/dbraw/zinc/04/10/50/222041050.db2.gz JBERFTLVFDSHHW-ZDUSSCGKSA-N 1 2 378.385 0.730 50 5 GCBALO C[N@H+]1CCO[C@@H](CNC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C1 ZINC000058151621 222041055 /nfs/dbraw/zinc/04/10/55/222041055.db2.gz JBERFTLVFDSHHW-ZDUSSCGKSA-N 1 2 378.385 0.730 50 5 GCBALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC[C@@H](O)C3)c([N+](=O)[O-])c2)CC1 ZINC000023709420 570330210 /nfs/dbraw/zinc/33/02/10/570330210.db2.gz FRNQZBULLGWMQP-CYBMUJFWSA-N 1 2 384.458 0.492 50 5 GCBALO NS(=O)(=O)c1ccc(N2CC[NH+](Cc3ccncc3)CC2)c([N+](=O)[O-])c1 ZINC000012516496 570825648 /nfs/dbraw/zinc/82/56/48/570825648.db2.gz FFRSGHCMUVKCLW-UHFFFAOYSA-N 1 2 377.426 0.959 50 5 GCBALO O=[N+]([O-])c1ccc(NCC[NH+]2CCOCC2)nc1NCCN1CCOCC1 ZINC000170610833 570867503 /nfs/dbraw/zinc/86/75/03/570867503.db2.gz SFIOEAHNTCKBNM-UHFFFAOYSA-N 1 2 380.449 0.478 50 5 GCBALO O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@H]12 ZINC000035894307 570474448 /nfs/dbraw/zinc/47/44/48/570474448.db2.gz UTIKMIPDLCKRHU-SJLPKXTDSA-N 1 2 390.440 0.421 50 5 GCBALO Cn1c2nc(-n3cc[nH+]c3)n(Cc3ccc([N+](=O)[O-])cc3)c2c(=O)n(C)c1=O ZINC000001171855 570790227 /nfs/dbraw/zinc/79/02/27/570790227.db2.gz FXYBDJRODYEHMM-UHFFFAOYSA-N 1 2 381.352 0.576 50 5 GCBALO C[NH+]1CCN(C(=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc2=O)CC1 ZINC000019589694 207142302 /nfs/dbraw/zinc/14/23/02/207142302.db2.gz RVQNTDJBCACDDS-KRWDZBQOSA-N 1 2 384.392 0.955 50 5 GCBALO