smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCNC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000002307293 435966173 /nfs/dbraw/zinc/96/61/73/435966173.db2.gz AKNAYTYXPRZCNJ-FMIVXFBMSA-N 1 2 336.779 0.958 50 10 ECCALO Cc1ccccc1N1C(=O)NC(=O)C(=CNN2CC[NH+](C)CC2)C1=O ZINC000020358161 302103420 /nfs/dbraw/zinc/10/34/20/302103420.db2.gz UDFAZYNWYTZINB-ACCUITESSA-N 1 2 343.387 0.418 50 10 ECCALO O=C1N=C(N2CC[NH+](CCO)CC2)S/C1=C\c1cccc(O)c1 ZINC000000508213 435956690 /nfs/dbraw/zinc/95/66/90/435956690.db2.gz SXWLCEVCTGDZTI-KAMYIIQDSA-N 1 2 333.413 0.972 50 10 ECCALO C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)[N@H+](C)Cc1ccccc1O ZINC000069737107 203041921 /nfs/dbraw/zinc/04/19/21/203041921.db2.gz KIVPWNBGBPKAMV-JSGCOSHPSA-N 1 2 340.445 0.858 50 10 ECCALO C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)[N@@H+](C)Cc1ccccc1O ZINC000069737107 203041924 /nfs/dbraw/zinc/04/19/24/203041924.db2.gz KIVPWNBGBPKAMV-JSGCOSHPSA-N 1 2 340.445 0.858 50 10 ECCALO O=C1N=C(N2CC[NH+](CCO)CC2)S/C1=C\c1ccccc1O ZINC000004679671 435981080 /nfs/dbraw/zinc/98/10/80/435981080.db2.gz IGFDLRQFNXTZKU-KAMYIIQDSA-N 1 2 333.413 0.972 50 10 ECCALO O=C1N=C(N2CC[NH+](CCO)CC2)S/C1=C\c1ccc(O)cc1 ZINC000000083919 435948611 /nfs/dbraw/zinc/94/86/11/435948611.db2.gz FSVIIHDHCGSQLI-KAMYIIQDSA-N 1 2 333.413 0.972 50 10 ECCALO COc1ccccc1N1C(=O)NC(=O)C(=CNCC[NH+](C)C)C1=O ZINC000100786299 206255969 /nfs/dbraw/zinc/25/59/69/206255969.db2.gz PBXNCUWJANCLDS-ZHACJKMWSA-N 1 2 332.360 0.313 50 10 ECCALO COCCN1C(=O)C[C@H]([NH+]2CCN(c3ccc(OC)cc3)CC2)C1=O ZINC000024572603 436134033 /nfs/dbraw/zinc/13/40/33/436134033.db2.gz QLIVEKHVYLZDLM-INIZCTEOSA-N 1 2 347.415 0.591 50 10 ECCALO COc1ccc(N2C(=O)NC(=O)C(=CNCC[NH+](C)C)C2=O)cc1 ZINC000095483782 436496800 /nfs/dbraw/zinc/49/68/00/436496800.db2.gz WWYQIAOXFPZWJE-RAXLEYEMSA-N 1 2 332.360 0.313 50 10 ECCALO O=C(NCC[NH+]1CCN(c2ncccn2)CC1)c1cccc(O)c1O ZINC000170600213 436946101 /nfs/dbraw/zinc/94/61/01/436946101.db2.gz XGZRPTXGNDTLFL-UHFFFAOYSA-N 1 2 343.387 0.440 50 10 ECCALO COc1ccc(N2CCN(C(=O)C[N@H+](CC(N)=O)C(C)C)CC2)cc1 ZINC000008532773 436031208 /nfs/dbraw/zinc/03/12/08/436031208.db2.gz WPUHRKTVAPBLSB-UHFFFAOYSA-N 1 2 348.447 0.540 50 10 ECCALO COc1ccc(N2CCN(C(=O)C[N@@H+](CC(N)=O)C(C)C)CC2)cc1 ZINC000008532773 436031215 /nfs/dbraw/zinc/03/12/15/436031215.db2.gz WPUHRKTVAPBLSB-UHFFFAOYSA-N 1 2 348.447 0.540 50 10 ECCALO CCOc1ccccc1N1C(=O)NC(=O)C(=CNCC[NH+](C)C)C1=O ZINC000019997401 436107566 /nfs/dbraw/zinc/10/75/66/436107566.db2.gz PUGJKFHDEGCKLF-VAWYXSNFSA-N 1 2 346.387 0.703 50 10 ECCALO C[NH+]1CCN(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)CC1 ZINC000020291128 436109826 /nfs/dbraw/zinc/10/98/26/436109826.db2.gz IBIVDVMLVFAWRI-ZHACJKMWSA-N 1 2 347.350 0.249 50 10 ECCALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NC3CC3)CC2)cc1 ZINC000056997811 536699362 /nfs/dbraw/zinc/69/93/62/536699362.db2.gz QCEGHJMKEMAMTL-UHFFFAOYSA-N 1 2 346.431 0.212 50 10 ECCALO C[NH+](C)CCNC=C1C(=O)NC(=O)N(c2ccccc2Cl)C1=O ZINC000100768352 219105652 /nfs/dbraw/zinc/10/56/52/219105652.db2.gz LENLIWSGGBAJAU-MDZDMXLPSA-N 1 2 336.779 0.958 50 10 ECCALO CCCCCCN1C(=O)NC(=O)C(=CNN2CC[NH+](C)CC2)C1=O ZINC000036496242 213099329 /nfs/dbraw/zinc/09/93/29/213099329.db2.gz PJDHEOQLXWXISM-SEYXRHQNSA-N 1 2 337.424 0.485 50 10 ECCALO C[NH+](C)CCCNC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000002244404 435963295 /nfs/dbraw/zinc/96/32/95/435963295.db2.gz MZCIQWQYSRMMCR-KHPPLWFESA-N 1 2 334.351 0.834 50 10 ECCALO COc1ccccc1N1C(=O)NC(=O)C(=CNCCC[NH+](C)C)C1=O ZINC000002268983 435963442 /nfs/dbraw/zinc/96/34/42/435963442.db2.gz NISMDNVYFSLBGG-VAWYXSNFSA-N 1 2 346.387 0.703 50 10 ECCALO C[NH+](C)CCNC=C1C(=O)NC(=O)N(c2ccccc2Cl)C1=O ZINC000002237635 435965014 /nfs/dbraw/zinc/96/50/14/435965014.db2.gz LENLIWSGGBAJAU-KTKRTIGZSA-N 1 2 336.779 0.958 50 10 ECCALO C[NH+](C)CCNC=C1C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000002284085 435965661 /nfs/dbraw/zinc/96/56/61/435965661.db2.gz PHUYMFNXWBBWGT-FMIVXFBMSA-N 1 2 336.779 0.958 50 10 ECCALO COc1ccc(N2CCN([C@@H]3CCC[N@H+](CC(N)=O)C3)CC2)cc1 ZINC000072156899 216046887 /nfs/dbraw/zinc/04/68/87/216046887.db2.gz YCIBVZMAZMXFHC-MRXNPFEDSA-N 1 2 332.448 0.767 50 10 ECCALO COc1ccc(N2CCN([C@@H]3CCC[N@@H+](CC(N)=O)C3)CC2)cc1 ZINC000072156899 216046888 /nfs/dbraw/zinc/04/68/88/216046888.db2.gz YCIBVZMAZMXFHC-MRXNPFEDSA-N 1 2 332.448 0.767 50 10 ECCALO COc1ccc(N2C(=O)NC(=O)C(=CNCCC[NH+](C)C)C2=O)cc1 ZINC000002309184 435966141 /nfs/dbraw/zinc/96/61/41/435966141.db2.gz GFOSHDKLOAXJPF-SDNWHVSQSA-N 1 2 346.387 0.703 50 10 ECCALO COC(=O)C=C1[NH2+]N(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]CCO ZINC000004736907 210264433 /nfs/dbraw/zinc/26/44/33/210264433.db2.gz YGLRYIWRRBJWGI-GDNBJRDFSA-N 1 2 335.335 0.947 50 10 ECCALO O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000100782736 219106525 /nfs/dbraw/zinc/10/65/25/219106525.db2.gz HOAKUUQDCAJTCW-UKTHLTGXSA-N 1 2 343.343 0.618 50 10 ECCALO COc1ccc(N2CCN([C@H]3CCC[N@H+](CC(N)=O)C3)CC2)cc1 ZINC000072156901 216047510 /nfs/dbraw/zinc/04/75/10/216047510.db2.gz YCIBVZMAZMXFHC-INIZCTEOSA-N 1 2 332.448 0.767 50 10 ECCALO COc1ccc(N2CCN([C@H]3CCC[N@@H+](CC(N)=O)C3)CC2)cc1 ZINC000072156901 216047512 /nfs/dbraw/zinc/04/75/12/216047512.db2.gz YCIBVZMAZMXFHC-INIZCTEOSA-N 1 2 332.448 0.767 50 10 ECCALO COc1cccc(N2C(=O)NC(=O)C(=CNCCC[NH+](C)C)C2=O)c1 ZINC000002304961 435965097 /nfs/dbraw/zinc/96/50/97/435965097.db2.gz AEHVAILRDTXEMP-SDNWHVSQSA-N 1 2 346.387 0.703 50 10 ECCALO CN(C)S(=O)(=O)N1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000026648319 436166634 /nfs/dbraw/zinc/16/66/34/436166634.db2.gz SIFPWGCDAIOAGF-UHFFFAOYSA-N 1 2 343.405 0.045 50 10 ECCALO O=C1NC(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C(=O)N1 ZINC000100778166 219106508 /nfs/dbraw/zinc/10/65/08/219106508.db2.gz LPRFSNUUXQBXCE-UHFFFAOYSA-N 1 2 328.372 0.491 50 10 ECCALO COCCN1C(=O)C[C@@H]([NH+]2CCN(c3ccc(OC)cc3)CC2)C1=O ZINC000009118402 436035982 /nfs/dbraw/zinc/03/59/82/436035982.db2.gz QLIVEKHVYLZDLM-MRXNPFEDSA-N 1 2 347.415 0.591 50 10 ECCALO COc1cccc(N2C(=O)NC(=O)C(=CNCC[NH+](C)C)C2=O)c1 ZINC000002333539 435964332 /nfs/dbraw/zinc/96/43/32/435964332.db2.gz YSRUIOABSVOGHN-JLHYYAGUSA-N 1 2 332.360 0.313 50 10 ECCALO CC[C@@H](C)N1C(=O)C(=CNCCCn2cc[nH+]c2)C(=O)NC1=S ZINC000020325493 202038305 /nfs/dbraw/zinc/03/83/05/202038305.db2.gz VCPYPEKSZITYJJ-LWMMSDEHSA-N 1 2 335.433 0.789 50 10 ECCALO C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[N@H+](C)Cc1ccccc1O ZINC000069737105 203041931 /nfs/dbraw/zinc/04/19/31/203041931.db2.gz KIVPWNBGBPKAMV-GXTWGEPZSA-N 1 2 340.445 0.858 50 10 ECCALO C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[N@@H+](C)Cc1ccccc1O ZINC000069737105 203041934 /nfs/dbraw/zinc/04/19/34/203041934.db2.gz KIVPWNBGBPKAMV-GXTWGEPZSA-N 1 2 340.445 0.858 50 10 ECCALO C[NH+](C)CCCNC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000100755976 206254829 /nfs/dbraw/zinc/25/48/29/206254829.db2.gz MZCIQWQYSRMMCR-ZHACJKMWSA-N 1 2 334.351 0.834 50 10 ECCALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)C3CC3)CC2)cc1 ZINC000038588639 213216066 /nfs/dbraw/zinc/21/60/66/213216066.db2.gz UCHKATKDMBWZKU-UHFFFAOYSA-N 1 2 339.461 0.899 50 10 ECCALO CCCCN1C(=O)NC(=O)C(=CNCCC[NH+]2CCOCC2)C1=O ZINC000020325387 212119718 /nfs/dbraw/zinc/11/97/18/212119718.db2.gz NHSBYDSBRLJWJB-SEYXRHQNSA-N 1 2 338.408 0.061 50 10 ECCALO C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)[N@H+](C)Cc1ccccc1O ZINC000069737108 435962569 /nfs/dbraw/zinc/96/25/69/435962569.db2.gz KIVPWNBGBPKAMV-OCCSQVGLSA-N 1 2 340.445 0.858 50 10 ECCALO C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)[N@@H+](C)Cc1ccccc1O ZINC000069737108 435962574 /nfs/dbraw/zinc/96/25/74/435962574.db2.gz KIVPWNBGBPKAMV-OCCSQVGLSA-N 1 2 340.445 0.858 50 10 ECCALO CCOc1ccc(N2C(=O)NC(=O)C(=CNCC[NH+](C)C)C2=O)cc1 ZINC000019996843 436108220 /nfs/dbraw/zinc/10/82/20/436108220.db2.gz SGNNGHWTYVHGCJ-KAMYIIQDSA-N 1 2 346.387 0.703 50 10 ECCALO CCOc1ccc(N2C(=O)NC(=O)C(=CNCC[NH+](C)C)C2=O)cc1 ZINC000100776052 219106717 /nfs/dbraw/zinc/10/67/17/219106717.db2.gz SGNNGHWTYVHGCJ-SDNWHVSQSA-N 1 2 346.387 0.703 50 10 ECCALO CC[C@H](C)N1C(=O)C(=CNCCCn2cc[nH+]c2)C(=O)NC1=S ZINC000020325500 212119558 /nfs/dbraw/zinc/11/95/58/212119558.db2.gz VCPYPEKSZITYJJ-UTEVDWOZSA-N 1 2 335.433 0.789 50 10 ECCALO C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[N@H+](C)Cc1ccccc1O ZINC000069737106 435962233 /nfs/dbraw/zinc/96/22/33/435962233.db2.gz KIVPWNBGBPKAMV-TZMCWYRMSA-N 1 2 340.445 0.858 50 10 ECCALO C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[N@@H+](C)Cc1ccccc1O ZINC000069737106 435962239 /nfs/dbraw/zinc/96/22/39/435962239.db2.gz KIVPWNBGBPKAMV-TZMCWYRMSA-N 1 2 340.445 0.858 50 10 ECCALO COc1ccc(N2C(=O)NC(=O)C(=CNCC[NH+](C)C)C2=O)cc1 ZINC000002288125 435963812 /nfs/dbraw/zinc/96/38/12/435963812.db2.gz WWYQIAOXFPZWJE-JLHYYAGUSA-N 1 2 332.360 0.313 50 10 ECCALO COc1ccc(N2CCN(C(=O)CC[N@@H+]3CCNC(=O)C3)CC2)cc1 ZINC000044849710 436349838 /nfs/dbraw/zinc/34/98/38/436349838.db2.gz JOHOSLMWAOLBAO-UHFFFAOYSA-N 1 2 346.431 0.166 50 10 ECCALO COc1ccc(N2CCN(C(=O)CC[N@H+]3CCNC(=O)C3)CC2)cc1 ZINC000044849710 436349842 /nfs/dbraw/zinc/34/98/42/436349842.db2.gz JOHOSLMWAOLBAO-UHFFFAOYSA-N 1 2 346.431 0.166 50 10 ECCALO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]CCO ZINC000004736906 210264558 /nfs/dbraw/zinc/26/45/58/210264558.db2.gz GGQUYSYXYKJRNO-WJDWOHSUSA-N 1 2 347.371 0.817 50 10 ECCALO C[NH+](C)CCCNC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000002209026 435963647 /nfs/dbraw/zinc/96/36/47/435963647.db2.gz OECYPQALNJBUCA-JLHYYAGUSA-N 1 2 334.351 0.834 50 10 ECCALO C[NH+]1CCN(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)CC1 ZINC000017194877 290048436 /nfs/dbraw/zinc/04/84/36/290048436.db2.gz OCCYNZVWFSXPPP-ACCUITESSA-N 1 2 345.428 0.911 50 10 ECCALO CCOc1cccc([C@H]2[NH2+][C@@H](C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)c1O ZINC000065381441 436655917 /nfs/dbraw/zinc/65/59/17/436655917.db2.gz GCDPBRFVCWHMOT-YVECIDJPSA-N 1 2 348.355 0.208 50 10 ECCALO CCCCN1C(=O)NC(=O)C(=CNCCC[NH+]2CCOCC2)C1=O ZINC000101072241 219115651 /nfs/dbraw/zinc/11/56/51/219115651.db2.gz NHSBYDSBRLJWJB-OUKQBFOZSA-N 1 2 338.408 0.061 50 10 ECCALO CN1C(=O)C(=O)N(C[N@H+](C)Cc2ccc(N3CCOCC3)cc2)C1=O ZINC000012542425 436051059 /nfs/dbraw/zinc/05/10/59/436051059.db2.gz LLGNKGIVEDKDOE-UHFFFAOYSA-N 1 2 346.387 0.333 50 10 ECCALO CN1C(=O)C(=O)N(C[N@@H+](C)Cc2ccc(N3CCOCC3)cc2)C1=O ZINC000012542425 436051063 /nfs/dbraw/zinc/05/10/63/436051063.db2.gz LLGNKGIVEDKDOE-UHFFFAOYSA-N 1 2 346.387 0.333 50 10 ECCALO O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000020024237 436107255 /nfs/dbraw/zinc/10/72/55/436107255.db2.gz GKFKMUNACXHYAG-OWBHPGMISA-N 1 2 344.371 0.075 50 10 ECCALO COc1ccccc1N1C(=O)NC(=O)C(=CNCC[NH+](C)C)C1=O ZINC000002301158 435965171 /nfs/dbraw/zinc/96/51/71/435965171.db2.gz PBXNCUWJANCLDS-KHPPLWFESA-N 1 2 332.360 0.313 50 10 ECCALO Cc1cccc(N2C(=O)NC(=O)C(=CNCC[NH+](C)C)C2=O)c1C ZINC000020393868 436111466 /nfs/dbraw/zinc/11/14/66/436111466.db2.gz IURVEHCAJIVSRS-JLHYYAGUSA-N 1 2 330.388 0.921 50 10 ECCALO O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000006554043 435999819 /nfs/dbraw/zinc/99/98/19/435999819.db2.gz HOAKUUQDCAJTCW-LCYFTJDESA-N 1 2 343.343 0.618 50 10 ECCALO CCNC(=O)C(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056997809 535786793 /nfs/dbraw/zinc/78/67/93/535786793.db2.gz IVAWUYOLGZHOFR-UHFFFAOYSA-N 1 2 334.420 0.070 50 10 ECCALO Cn1ncc2c1nc[nH+]c2NCc1ccc(N2CCNC(=O)C2)cc1 ZINC000032923728 436247819 /nfs/dbraw/zinc/24/78/19/436247819.db2.gz JXRYZVLOYAZDIO-UHFFFAOYSA-N 1 2 337.387 0.912 50 10 ECCALO CN(C)c1ccc(CNC(=O)N2CCC[N@H+](CC(N)=O)CC2)cc1 ZINC000040555036 213349283 /nfs/dbraw/zinc/34/92/83/213349283.db2.gz RACUUQKYQPYCSY-UHFFFAOYSA-N 1 2 333.436 0.455 50 10 ECCALO CN(C)c1ccc(CNC(=O)N2CCC[N@@H+](CC(N)=O)CC2)cc1 ZINC000040555036 213349284 /nfs/dbraw/zinc/34/92/84/213349284.db2.gz RACUUQKYQPYCSY-UHFFFAOYSA-N 1 2 333.436 0.455 50 10 ECCALO CCc1ccc(N2C(=O)NC(=O)C(=CNCC[NH+](C)C)C2=O)cc1 ZINC000019994778 436107398 /nfs/dbraw/zinc/10/73/98/436107398.db2.gz RIRHMOZGNYKXQA-SDNWHVSQSA-N 1 2 330.388 0.867 50 10 ECCALO Cc1cccc(N2C(=O)NC(=O)C(=CNCC[NH+](C)C)C2=O)c1C ZINC000101135544 219117316 /nfs/dbraw/zinc/11/73/16/219117316.db2.gz IURVEHCAJIVSRS-RAXLEYEMSA-N 1 2 330.388 0.921 50 10 ECCALO CCN1C(=O)C(=CNCCCn2cc[nH+]c2)C(=O)N(CC)C1=S ZINC000019997052 212093812 /nfs/dbraw/zinc/09/38/12/212093812.db2.gz XUDOXNZPFBBEMQ-UHFFFAOYSA-N 1 2 335.433 0.742 50 10 ECCALO CCCCN1C(=O)C(=CNCCCn2cc[nH+]c2)C(=O)NC1=S ZINC000020024414 212094711 /nfs/dbraw/zinc/09/47/11/212094711.db2.gz KLOFXXRYQFIQFO-ZRDIBKRKSA-N 1 2 335.433 0.790 50 10 ECCALO