smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NO[C@H]1CCCCO1)[C@@H]1CCn2c(c[nH+]c2C2CCCCC2)C1 ZINC000373200373 458428355 /nfs/dbraw/zinc/42/83/55/458428355.db2.gz GVCBIXKGAFTYCO-WBVHZDCISA-N -1 2 347.459 3.068 10 0 EGAELM CCc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)s1 ZINC000049044507 204365207 /nfs/dbraw/zinc/36/52/07/204365207.db2.gz RNLZRWUAGKWMTD-UHFFFAOYSA-N -1 2 345.829 3.463 10 0 EGAELM Cc1noc(C2CC2)c1NS(=O)(=O)c1cccc(Cl)c1[O-] ZINC000571732509 317237775 /nfs/dbraw/zinc/23/77/75/317237775.db2.gz ADWUINJXGHOFSI-UHFFFAOYSA-N -1 2 328.777 3.020 10 0 EGAELM CCSc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000037789717 202037220 /nfs/dbraw/zinc/03/72/20/202037220.db2.gz FVXLSDVCVIJNET-UHFFFAOYSA-N -1 2 343.451 3.359 10 0 EGAELM CC(C)[N@@H+]1CC[C@@H](NC(=O)C(C)(F)F)[C@H]1c1ccc(F)c(F)c1 ZINC000367391569 168218883 /nfs/dbraw/zinc/21/88/83/168218883.db2.gz FJGJTTSIXVWPIO-ZIAGYGMSSA-N -1 2 332.341 3.260 10 0 EGAELM C[C@H]([NH2+]Cc1nc(=O)c2sccc2[nH]1)[C@@H]1Oc2ccccc2[C@H]1C ZINC000411537367 457914325 /nfs/dbraw/zinc/91/43/25/457914325.db2.gz SKFGIOIRPGHUIC-OHUAYANFSA-N -1 2 341.436 3.440 10 0 EGAELM O=C([O-])c1ccc(F)cc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000013313225 546514277 /nfs/dbraw/zinc/51/42/77/546514277.db2.gz OISWEKQIVSVEPC-UHFFFAOYSA-N -1 2 335.765 3.040 10 0 EGAELM CC[C@@H](C)n1nc(NS(=O)(=O)c2cccc(Cl)c2[O-])cc1C ZINC000451029655 310156613 /nfs/dbraw/zinc/15/66/13/310156613.db2.gz LDKDSUYFKJOTBL-SECBINFHSA-N -1 2 343.836 3.322 10 0 EGAELM CC[C@@H](C)n1nc([N-]S(=O)(=O)c2cccc(Cl)c2O)cc1C ZINC000451029655 310156614 /nfs/dbraw/zinc/15/66/14/310156614.db2.gz LDKDSUYFKJOTBL-SECBINFHSA-N -1 2 343.836 3.322 10 0 EGAELM O=C(N=c1nc(-c2ccccc2)[nH]s1)c1cc(F)c([O-])c(Cl)c1 ZINC000436920053 458405783 /nfs/dbraw/zinc/40/57/83/458405783.db2.gz PXZAGFUUPGFBKY-UHFFFAOYSA-N -1 2 349.774 3.377 10 0 EGAELM CC[N@@H+]1CC[C@@H](NC(=O)C(C)(F)F)[C@H]1c1cc(F)c(F)c(F)c1 ZINC000377404194 169021114 /nfs/dbraw/zinc/02/11/14/169021114.db2.gz REOWGOBXHMXNCG-DGCLKSJQSA-N -1 2 336.304 3.011 10 0 EGAELM Cc1ccsc1S(=O)(=O)Nc1ccccc1CCCC(=O)[O-] ZINC000541930560 314506665 /nfs/dbraw/zinc/50/66/65/314506665.db2.gz WNVHWLQJRFBDQI-UHFFFAOYSA-N -1 2 339.438 3.265 10 0 EGAELM Cc1cc([C@@H]2C[N@@H+](Cc3cc(=O)[nH]c(C4CC4)n3)CCO2)ccc1F ZINC000459371224 458347717 /nfs/dbraw/zinc/34/77/17/458347717.db2.gz JMPBDKKWOGHCMO-KRWDZBQOSA-N -1 2 343.402 3.081 10 0 EGAELM Cc1cccc(O)c1C(=O)N[C@@H]1CC[N@H+](C)[C@H]1c1ccc(F)c(F)c1 ZINC000626310632 460473807 /nfs/dbraw/zinc/47/38/07/460473807.db2.gz TYFSJJQKAYJDCB-QAPCUYQASA-N -1 2 346.377 3.154 10 0 EGAELM Cc1csc(S(=O)(=O)Nc2ccc([C@@H]3C[C@H]3C(=O)[O-])cc2)c1 ZINC000630424955 461110801 /nfs/dbraw/zinc/11/08/01/461110801.db2.gz MTSCFGQPQICTJZ-QWHCGFSZSA-N -1 2 337.422 3.045 10 0 EGAELM C[C@H]([NH2+]Cc1nc(=O)c2sccc2[nH]1)[C@@H]1Oc2ccccc2[C@@H]1C ZINC000411537369 457913650 /nfs/dbraw/zinc/91/36/50/457913650.db2.gz SKFGIOIRPGHUIC-XMZIXOGTSA-N -1 2 341.436 3.440 10 0 EGAELM O=C(Nc1nc(-c2c(F)cccc2F)n[nH]1)c1cc[nH]c1C1CC1 ZINC000376680702 458367950 /nfs/dbraw/zinc/36/79/50/458367950.db2.gz OGIMIOMWSVFYTK-UHFFFAOYSA-N -1 2 329.310 3.208 10 0 EGAELM CCOC(=O)c1nnc([C@@H](C)[NH2+]Cc2c(Cl)cccc2CC)[n-]1 ZINC000895239534 1309253437 /nfs/dbraw/zinc/25/34/37/1309253437.db2.gz SOSJILLDYUGGDA-SNVBAGLBSA-N -1 2 336.823 3.048 10 0 EGAELM CCOC(=O)c1nnc([C@H](C)[NH2+]Cc2c(Cl)cccc2CC)[n-]1 ZINC000895239533 1309253866 /nfs/dbraw/zinc/25/38/66/1309253866.db2.gz SOSJILLDYUGGDA-JTQLQIEISA-N -1 2 336.823 3.048 10 0 EGAELM Cc1cc([C@H]2C[N@@H+](Cc3cc(=O)[nH]c(C4CC4)n3)CCO2)ccc1F ZINC000459371225 458348662 /nfs/dbraw/zinc/34/86/62/458348662.db2.gz JMPBDKKWOGHCMO-QGZVFWFLSA-N -1 2 343.402 3.081 10 0 EGAELM O=c1c2c([nH]n1Cc1cccc(F)c1)CC[N@@H+](Cc1ccccc1)C2 ZINC000656471818 461758472 /nfs/dbraw/zinc/75/84/72/461758472.db2.gz HIVFIRNNFLDYFM-SFHVURJKSA-N -1 2 337.398 3.046 10 0 EGAELM C[C@H](NC(=O)c1cccc2[nH]nnc21)c1cccc(Br)c1 ZINC000182704677 547083486 /nfs/dbraw/zinc/08/34/86/547083486.db2.gz KYCLGOHKHNWYAK-VIFPVBQESA-N -1 2 345.200 3.211 10 0 EGAELM CCOc1cc(C[N@H+]2CCCOC[C@@H]2C)cc(Br)c1O ZINC000398903111 547837438 /nfs/dbraw/zinc/83/74/38/547837438.db2.gz DZMYAKFAAKDTOX-NSHDSACASA-N -1 2 344.249 3.164 10 0 EGAELM Cc1[nH]c2ccc(NS(=O)(=O)c3cccc4ncccc43)cc2[nH+]1 ZINC000340144915 457344773 /nfs/dbraw/zinc/34/47/73/457344773.db2.gz ARDWLZHOGYYIHB-UHFFFAOYSA-N -1 2 338.392 3.220 10 0 EGAELM C[C@@H]1CCC[N@H+](Cc2cc(=O)[nH]c(C3CC3)n2)[C@H]1C(=O)OC(C)(C)C ZINC000425511321 457581382 /nfs/dbraw/zinc/58/13/82/457581382.db2.gz LKQMIBCCPHOYDR-MLGOLLRUSA-N -1 2 347.459 3.002 10 0 EGAELM CCc1cc(=O)[nH]c(C[N@H+]2CC[C@@H](C(F)(F)F)C3(CCC3)C2)n1 ZINC000374571027 457663349 /nfs/dbraw/zinc/66/33/49/457663349.db2.gz OUUWBYMLUBWXSJ-GFCCVEGCSA-N -1 2 329.366 3.299 10 0 EGAELM O=C(Nc1nc(-c2ccccc2F)n[nH]1)c1ccoc1C(F)(F)F ZINC000354012850 457008096 /nfs/dbraw/zinc/00/80/96/457008096.db2.gz BOMLYXAUXOUGHM-UHFFFAOYSA-N -1 2 340.236 3.475 10 0 EGAELM C[C@H](NC(=O)c1cccc2[nH]nnc21)c1ccccc1Br ZINC000182670739 547083921 /nfs/dbraw/zinc/08/39/21/547083921.db2.gz URCLNJQKYHZCQR-VIFPVBQESA-N -1 2 345.200 3.211 10 0 EGAELM O=C([O-])c1cc(NS(=O)(=O)c2c(F)cccc2Cl)ccc1F ZINC000125425015 152472160 /nfs/dbraw/zinc/47/21/60/152472160.db2.gz LPXMQTADUYNVSU-UHFFFAOYSA-N -1 2 347.726 3.117 10 0 EGAELM Cc1ccsc1S(=O)(=O)Nc1cc(F)c(C)cc1C(=O)[O-] ZINC000547939996 314952280 /nfs/dbraw/zinc/95/22/80/314952280.db2.gz BAJYMGMOTZLPNZ-UHFFFAOYSA-N -1 2 329.374 3.003 10 0 EGAELM CCc1ccc(S(=O)(=O)Nc2c(C)cc(F)cc2C(=O)[O-])s1 ZINC000063878832 454457155 /nfs/dbraw/zinc/45/71/55/454457155.db2.gz UEZJSKGKRXCSBC-UHFFFAOYSA-N -1 2 343.401 3.257 10 0 EGAELM CCc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C(=O)[O-])s1 ZINC000065502851 454579720 /nfs/dbraw/zinc/57/97/20/454579720.db2.gz RDUFKSLZWSDXAK-UHFFFAOYSA-N -1 2 339.438 3.426 10 0 EGAELM Cc1cc(C(=O)N2CCC[C@@H]2c2[nH+]c3c(n2C)CCCC3)ccc1O ZINC000286220311 456003247 /nfs/dbraw/zinc/00/32/47/456003247.db2.gz QUYZIWNOTRDTGH-QGZVFWFLSA-N -1 2 339.439 3.290 10 0 EGAELM CC(C)[N@H+](Cc1cc(=O)oc2cc(O)c(Cl)cc12)[C@@H]1CCOC1 ZINC000291712478 456730262 /nfs/dbraw/zinc/73/02/62/456730262.db2.gz IRFPNOCGGMRPGF-GFCCVEGCSA-N -1 2 337.803 3.151 10 0 EGAELM CCc1ccc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2F)cc1F ZINC000443452477 457766975 /nfs/dbraw/zinc/76/69/75/457766975.db2.gz HZYMSFBGDRKDSH-UHFFFAOYSA-N -1 2 341.335 3.026 10 0 EGAELM Cc1cccc(O)c1C(=O)N[C@H]1CC[N@H+](C)[C@H]1c1ccc(F)c(F)c1 ZINC000626310633 460473571 /nfs/dbraw/zinc/47/35/71/460473571.db2.gz TYFSJJQKAYJDCB-YJBOKZPZSA-N -1 2 346.377 3.154 10 0 EGAELM C[C@]1(C2CC2)C[N@H+](Cc2cc(O)ccc2Br)CCO1 ZINC000668464145 461292125 /nfs/dbraw/zinc/29/21/25/461292125.db2.gz RJYDRCVFCCTZPC-OAHLLOKOSA-N -1 2 326.234 3.156 10 0 EGAELM O=C(Nc1ncccc1O)[C@@H]1CCn2c(c[nH+]c2C2CCCCC2)C1 ZINC000364726736 457681185 /nfs/dbraw/zinc/68/11/85/457681185.db2.gz JISCTZUONRSSRC-CQSZACIVSA-N -1 2 340.427 3.233 10 0 EGAELM Cc1ccc2nc(NC(=O)c3[nH]cnc3C(=O)c3ccccc3)[nH]c2c1 ZINC000344484472 141163504 /nfs/dbraw/zinc/16/35/04/141163504.db2.gz OGCPCIFWWXACFU-UHFFFAOYSA-N -1 2 345.362 3.078 10 0 EGAELM CC(C)c1scnc1NS(=O)(=O)c1cccc(Cl)c1[O-] ZINC000562541681 459583814 /nfs/dbraw/zinc/58/38/14/459583814.db2.gz IFLIGQKMIFJANE-UHFFFAOYSA-N -1 2 332.834 3.426 10 0 EGAELM CC(C)c1scnc1[N-]S(=O)(=O)c1cccc(Cl)c1O ZINC000562541681 459583819 /nfs/dbraw/zinc/58/38/19/459583819.db2.gz IFLIGQKMIFJANE-UHFFFAOYSA-N -1 2 332.834 3.426 10 0 EGAELM O=C(NCc1cc[nH+]c(N2CCCCCC2)c1)c1cccc(O)c1 ZINC000182401272 455506820 /nfs/dbraw/zinc/50/68/20/455506820.db2.gz GPTWBXIWRSPGGA-UHFFFAOYSA-N -1 2 325.412 3.098 10 0 EGAELM O=C([O-])c1c(F)cccc1NS(=O)(=O)c1c(F)cccc1Cl ZINC000125713284 162286254 /nfs/dbraw/zinc/28/62/54/162286254.db2.gz CHAFMWKQBZMOLD-UHFFFAOYSA-N -1 2 347.726 3.117 10 0 EGAELM Cc1cc(C(=O)[O-])c(F)c(S(=O)(=O)Nc2ccc3cc[nH]c3c2)c1 ZINC000193484242 275225260 /nfs/dbraw/zinc/22/52/60/275225260.db2.gz PRVYJFHMMSPLJU-UHFFFAOYSA-N -1 2 348.355 3.114 10 0 EGAELM CCc1ccc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2C)s1 ZINC000061857503 454360576 /nfs/dbraw/zinc/36/05/76/454360576.db2.gz NNJJOKJCTGDIDV-UHFFFAOYSA-N -1 2 325.411 3.118 10 0 EGAELM O=c1[nH]c(C[N@@H+]2CCC[C@@H]2[C@H]2CCCO2)nc2c3ccccc3oc21 ZINC000551723082 315165113 /nfs/dbraw/zinc/16/51/13/315165113.db2.gz CZNJZGBFOIKMBY-UKRRQHHQSA-N -1 2 339.395 3.225 10 0 EGAELM CC(C)[N@H+](Cc1cc(=O)oc2cc(O)c(Cl)cc12)[C@H]1CCOC1 ZINC000291712482 456730579 /nfs/dbraw/zinc/73/05/79/456730579.db2.gz IRFPNOCGGMRPGF-LBPRGKRZSA-N -1 2 337.803 3.151 10 0 EGAELM CC1(C)[C@H](O)CC[N@@H+]1Cc1nc(=O)c2c(-c3ccco3)csc2[nH]1 ZINC000361419532 457725347 /nfs/dbraw/zinc/72/53/47/457725347.db2.gz DMZTZVDWAYBWAA-GFCCVEGCSA-N -1 2 345.424 3.002 10 0 EGAELM O=C(Nc1nc(-c2ccncc2)n[nH]1)c1coc(C2CCCCC2)n1 ZINC000433089099 457754534 /nfs/dbraw/zinc/75/45/34/457754534.db2.gz NSWSFIQGADTOAO-UHFFFAOYSA-N -1 2 338.371 3.155 10 0 EGAELM CC(C)c1ncsc1NS(=O)(=O)c1cccc(Cl)c1[O-] ZINC000451102326 310160647 /nfs/dbraw/zinc/16/06/47/310160647.db2.gz INXGVLYZSHPRHF-UHFFFAOYSA-N -1 2 332.834 3.426 10 0 EGAELM CC(C)c1ncsc1[N-]S(=O)(=O)c1cccc(Cl)c1O ZINC000451102326 310160648 /nfs/dbraw/zinc/16/06/48/310160648.db2.gz INXGVLYZSHPRHF-UHFFFAOYSA-N -1 2 332.834 3.426 10 0 EGAELM CCc1cc(NS(=O)(=O)c2cc(C)c(C(=O)[O-])s2)ccc1C ZINC000319510484 456623973 /nfs/dbraw/zinc/62/39/73/456623973.db2.gz XMANYYBUCDRQJV-UHFFFAOYSA-N -1 2 339.438 3.426 10 0 EGAELM C[C@H]1CCN(C(=O)c2cc3ccccc3cc2O)C[C@@H]1n1cc[nH+]c1 ZINC000124316671 454718045 /nfs/dbraw/zinc/71/80/45/454718045.db2.gz ICHOJSFVMNCGAV-KSSFIOAISA-N -1 2 335.407 3.465 10 0 EGAELM O=Cc1ccc(OCCCCCC(C(=O)[O-])C(=O)O)c2ccccc12 ZINC000149878321 454879372 /nfs/dbraw/zinc/87/93/72/454879372.db2.gz SNFPKLGZUBVKBM-UHFFFAOYSA-N -1 2 344.363 3.377 10 0 EGAELM Cc1nc(C(=O)Nc2nc(-c3c(F)cccc3F)n[nH]2)c(C)s1 ZINC000364817092 457699354 /nfs/dbraw/zinc/69/93/54/457699354.db2.gz ZTOFMDNHHGWNMR-UHFFFAOYSA-N -1 2 335.339 3.076 10 0 EGAELM CC[N@@H+]1CC[C@H](NC(=O)C(C)(F)F)[C@@H]1c1cc(F)c(F)c(F)c1 ZINC000377404193 169021515 /nfs/dbraw/zinc/02/15/15/169021515.db2.gz REOWGOBXHMXNCG-AAEUAGOBSA-N -1 2 336.304 3.011 10 0 EGAELM CC(C)CCn1ccc(NS(=O)(=O)c2cccc(Cl)c2[O-])n1 ZINC000451023992 310156166 /nfs/dbraw/zinc/15/61/66/310156166.db2.gz MRIDZXLMFUSCGM-UHFFFAOYSA-N -1 2 343.836 3.089 10 0 EGAELM CC(C)CCn1ccc([N-]S(=O)(=O)c2cccc(Cl)c2O)n1 ZINC000451023992 310156167 /nfs/dbraw/zinc/15/61/67/310156167.db2.gz MRIDZXLMFUSCGM-UHFFFAOYSA-N -1 2 343.836 3.089 10 0 EGAELM Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C(=O)[O-])s1 ZINC000013088597 453445114 /nfs/dbraw/zinc/44/51/14/453445114.db2.gz JTXMZVPRFLISKY-UHFFFAOYSA-N -1 2 331.802 3.209 10 0 EGAELM C[C@H]([NH2+]Cc1nc(=O)c2sccc2[nH]1)[C@H]1Oc2ccccc2[C@@H]1C ZINC000411537364 457914402 /nfs/dbraw/zinc/91/44/02/457914402.db2.gz SKFGIOIRPGHUIC-MMPTUQATSA-N -1 2 341.436 3.440 10 0 EGAELM O=C(NO[C@@H]1CCCCO1)[C@@H]1CCn2c(c[nH+]c2C2CCCCC2)C1 ZINC000373200371 458427808 /nfs/dbraw/zinc/42/78/08/458427808.db2.gz GVCBIXKGAFTYCO-NVXWUHKLSA-N -1 2 347.459 3.068 10 0 EGAELM 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