smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1cc(N2CCC([NH2+]CCc3n[nH]c(=O)[n-]3)CC2)nc(C)[nH+]1 ZINC000095526756 737861761 /nfs/dbraw/zinc/86/17/61/737861761.db2.gz RRBQNTGCKQCRDF-UHFFFAOYSA-N 1 2 345.451 0.950 50 0 ECAALO OCc1csc(N2CC[N@H+](Cc3cc(C4CC4)n[nH]3)C[C@@H](O)C2)n1 ZINC000097698724 219049178 /nfs/dbraw/zinc/04/91/78/219049178.db2.gz FFNATZZANOQFSW-CQSZACIVSA-N 1 2 349.460 0.919 50 0 ECAALO OCc1csc(N2CC[N@@H+](Cc3cc(C4CC4)n[nH]3)C[C@@H](O)C2)n1 ZINC000097698724 219049180 /nfs/dbraw/zinc/04/91/80/219049180.db2.gz FFNATZZANOQFSW-CQSZACIVSA-N 1 2 349.460 0.919 50 0 ECAALO C[NH+]1CCN(C2=[NH+][C@H](C(=O)Nc3cccc(Cl)c3)C=C([O-])N2)CC1 ZINC000019727874 202016755 /nfs/dbraw/zinc/01/67/55/202016755.db2.gz XLHTXZJNVFHCAK-ZDUSSCGKSA-N 1 2 349.822 0.770 50 0 ECAALO C[NH+]1CCN(C2=[NH+][C@H](C(=O)Nc3ccc(F)cc3)C=C([O-])N2)CC1 ZINC000020059705 202030795 /nfs/dbraw/zinc/03/07/95/202030795.db2.gz ZLBQLALOXCIGNM-ZDUSSCGKSA-N 1 2 333.367 0.256 50 0 ECAALO CC(NN1CC[NH+](C)CC1)=C1C(=O)NC(=O)N(C2CCCCC2)C1=O ZINC000020328016 202038101 /nfs/dbraw/zinc/03/81/01/202038101.db2.gz OEFJOWPLAFPCTG-OWBHPGMISA-N 1 2 349.435 0.628 50 0 ECAALO O=C(NC[C@H](O)C[NH+]1CCOCC1)c1ccc(Br)cc1 ZINC000022478727 202085814 /nfs/dbraw/zinc/08/58/14/202085814.db2.gz PKCBFDFQEUZSPT-ZDUSSCGKSA-N 1 2 343.221 0.872 50 0 ECAALO O=C(C[NH+]1CCN(c2nc3ccccc3o2)CC1)N1CCOCC1 ZINC000022530606 202087428 /nfs/dbraw/zinc/08/74/28/202087428.db2.gz KXHNPASEJQHKPF-UHFFFAOYSA-N 1 2 330.388 0.809 50 0 ECAALO C[C@H]1CCCC[C@H]1NC(=O)C[N@@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000024922391 202122971 /nfs/dbraw/zinc/12/29/71/202122971.db2.gz GWKLWTWYGIRFRU-UONOGXRCSA-N 1 2 331.482 0.649 50 0 ECAALO C[C@H]1CCCC[C@H]1NC(=O)C[N@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000024922391 202122974 /nfs/dbraw/zinc/12/29/74/202122974.db2.gz GWKLWTWYGIRFRU-UONOGXRCSA-N 1 2 331.482 0.649 50 0 ECAALO CN1N=C(C(=O)N2CC[NH+](CCOc3ccccc3)CC2)CCC1=O ZINC000023642174 202107617 /nfs/dbraw/zinc/10/76/17/202107617.db2.gz BYFINPOUPQQJCH-UHFFFAOYSA-N 1 2 344.415 0.818 50 0 ECAALO O=C(N1CCOCC1)N1CC[NH+](C[C@H](O)c2ccc(F)cc2)CC1 ZINC000025354377 202129654 /nfs/dbraw/zinc/12/96/54/202129654.db2.gz SDGGCKJLQREDOA-INIZCTEOSA-N 1 2 337.395 0.929 50 0 ECAALO CCS(=O)(=O)NCC[NH+]1CCN(c2ccccc2OC)CC1 ZINC000038589684 202142008 /nfs/dbraw/zinc/14/20/08/202142008.db2.gz UKYJZICCCHOLRC-UHFFFAOYSA-N 1 2 327.450 0.757 50 0 ECAALO CC(C)OCCC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1 ZINC000069441255 202282516 /nfs/dbraw/zinc/28/25/16/202282516.db2.gz PAKDCCWKOYTQJN-KBPBESRZSA-N 1 2 332.466 0.569 50 0 ECAALO CN(CC(=O)N1CCNC1=O)Cc1[nH+]ccn1Cc1ccccc1 ZINC000072774135 202368890 /nfs/dbraw/zinc/36/88/90/202368890.db2.gz SDDYKAHXDXNTHF-UHFFFAOYSA-N 1 2 327.388 0.915 50 0 ECAALO CC(=O)Nc1nc(C(=O)N2C[C@@H](C)[C@@H]([NH+]3CCOCC3)C2)cs1 ZINC000076053534 202385622 /nfs/dbraw/zinc/38/56/22/202385622.db2.gz MFJAISCUDQYWGG-MFKMUULPSA-N 1 2 338.433 0.894 50 0 ECAALO CC(C)c1nn(C)c(N2CCOCC2)c1C[NH2+]Cc1nncn1C ZINC000058421748 201143822 /nfs/dbraw/zinc/14/38/22/201143822.db2.gz XCGHKSGCSPAZDQ-UHFFFAOYSA-N 1 2 333.440 0.798 50 0 ECAALO C[C@@H](NC(=O)C[N@@H+]1CCCC[C@@H]1C(N)=O)c1ccc2c(c1)OCCO2 ZINC000044871326 296047697 /nfs/dbraw/zinc/04/76/97/296047697.db2.gz YLKPBROEWKAVOS-TZMCWYRMSA-N 1 2 347.415 0.975 50 0 ECAALO C[C@@H](NC(=O)C[N@H+]1CCCC[C@@H]1C(N)=O)c1ccc2c(c1)OCCO2 ZINC000044871326 296047699 /nfs/dbraw/zinc/04/76/99/296047699.db2.gz YLKPBROEWKAVOS-TZMCWYRMSA-N 1 2 347.415 0.975 50 0 ECAALO COc1cc(/C=C\C(=O)N2CCC[N@H+](CC(N)=O)CC2)cc(OC)c1 ZINC000096258919 201376250 /nfs/dbraw/zinc/37/62/50/201376250.db2.gz NBDXSCYMRWEFPW-PLNGDYQASA-N 1 2 347.415 0.737 50 0 ECAALO COc1cc(/C=C\C(=O)N2CCC[N@@H+](CC(N)=O)CC2)cc(OC)c1 ZINC000096258919 201376253 /nfs/dbraw/zinc/37/62/53/201376253.db2.gz NBDXSCYMRWEFPW-PLNGDYQASA-N 1 2 347.415 0.737 50 0 ECAALO O=C(NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)c1ccc(=O)[nH]n1 ZINC000022687141 212317404 /nfs/dbraw/zinc/31/74/04/212317404.db2.gz QONTYPDZTPYVNG-CQSZACIVSA-N 1 2 328.372 0.813 50 0 ECAALO O=C(NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)c1ccc(=O)[nH]n1 ZINC000022687141 212317408 /nfs/dbraw/zinc/31/74/08/212317408.db2.gz QONTYPDZTPYVNG-CQSZACIVSA-N 1 2 328.372 0.813 50 0 ECAALO Cc1cc(C)c(C[NH+]2CCN(S(N)(=O)=O)CC2)c(-n2cccn2)c1 ZINC000216116985 241165770 /nfs/dbraw/zinc/16/57/70/241165770.db2.gz CTEILXNVLIAQRG-UHFFFAOYSA-N 1 2 349.460 0.810 50 0 ECAALO Cn1c[nH+]cc1CN1CCN(Cc2ccc3c(c2)OCO3)C(=O)C1 ZINC000216174301 241172629 /nfs/dbraw/zinc/17/26/29/241172629.db2.gz GGPDYDWKFPMFPA-UHFFFAOYSA-N 1 2 328.372 0.993 50 0 ECAALO Cn1cc[nH+]c1CN1CC[N@H+](Cc2cccnc2)C[C@@H](C(=O)[O-])C1 ZINC000217816162 241277832 /nfs/dbraw/zinc/27/78/32/241277832.db2.gz VFIVSVISQRQSRN-OAHLLOKOSA-N 1 2 329.404 0.834 50 0 ECAALO Cn1cc[nH+]c1CN1CC[N@@H+](Cc2cccnc2)C[C@@H](C(=O)[O-])C1 ZINC000217816162 241277836 /nfs/dbraw/zinc/27/78/36/241277836.db2.gz VFIVSVISQRQSRN-OAHLLOKOSA-N 1 2 329.404 0.834 50 0 ECAALO CN(C)S(=O)(=O)N(CCC[NH+]1CCOCC1)Cc1ccncc1 ZINC000065566453 202863852 /nfs/dbraw/zinc/86/38/52/202863852.db2.gz MRFJYZSGGWPEDL-UHFFFAOYSA-N 1 2 342.465 0.412 50 0 ECAALO C[C@@H]1C[N@H+](CC(=O)NC2CCCC2)CCN1c1ccc2nncn2n1 ZINC000069463798 203006293 /nfs/dbraw/zinc/00/62/93/203006293.db2.gz AUXFMTQGYMKXPX-CYBMUJFWSA-N 1 2 343.435 0.694 50 0 ECAALO C[C@@H]1C[N@@H+](CC(=O)NC2CCCC2)CCN1c1ccc2nncn2n1 ZINC000069463798 203006296 /nfs/dbraw/zinc/00/62/96/203006296.db2.gz AUXFMTQGYMKXPX-CYBMUJFWSA-N 1 2 343.435 0.694 50 0 ECAALO O=C(CN1CC[NH+](C[C@H](O)COc2ccccc2)CC1)N1CCC1 ZINC000069770697 203047847 /nfs/dbraw/zinc/04/78/47/203047847.db2.gz COQWGBICGSWGMY-INIZCTEOSA-N 1 2 333.432 0.276 50 0 ECAALO O[C@H](COc1ccccc1)CN1CC[NH+](CCn2cncn2)CC1 ZINC000069925270 203063716 /nfs/dbraw/zinc/06/37/16/203063716.db2.gz HIZPUVONJWIHAK-INIZCTEOSA-N 1 2 331.420 0.336 50 0 ECAALO COc1cc(N[C@H]2C[C@@H](c3cc(=O)[nH]c(N(C)C)n3)C2)nc(N)[nH+]1 ZINC000253535365 244008798 /nfs/dbraw/zinc/00/87/98/244008798.db2.gz NCLJZJYIXRZEOV-DTORHVGOSA-N 1 2 331.380 0.987 50 0 ECAALO COc1cc(N[C@H]2C[C@@H](c3cc(=O)[nH]c(N(C)C)n3)C2)[nH+]c(N)n1 ZINC000253535365 244008805 /nfs/dbraw/zinc/00/88/05/244008805.db2.gz NCLJZJYIXRZEOV-DTORHVGOSA-N 1 2 331.380 0.987 50 0 ECAALO CCNC(=O)N1CCC(NC(=O)[C@@H](C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000071755108 203108596 /nfs/dbraw/zinc/10/85/96/203108596.db2.gz ACXAEWZWLKWIRE-HZSPNIEDSA-N 1 2 340.468 0.794 50 0 ECAALO CCNC(=O)N1CCC(NC(=O)[C@@H](C)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000071755108 203108600 /nfs/dbraw/zinc/10/86/00/203108600.db2.gz ACXAEWZWLKWIRE-HZSPNIEDSA-N 1 2 340.468 0.794 50 0 ECAALO CC[N@H+](CC(=O)N1CCOCC1)[C@@H]1CCN(c2ccccc2)C1=O ZINC000071893039 203138831 /nfs/dbraw/zinc/13/88/31/203138831.db2.gz IZRBEKNCEXGGEU-MRXNPFEDSA-N 1 2 331.416 0.973 50 0 ECAALO CC[N@@H+](CC(=O)N1CCOCC1)[C@@H]1CCN(c2ccccc2)C1=O ZINC000071893039 203138834 /nfs/dbraw/zinc/13/88/34/203138834.db2.gz IZRBEKNCEXGGEU-MRXNPFEDSA-N 1 2 331.416 0.973 50 0 ECAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCO)cc1C ZINC000072129408 203165965 /nfs/dbraw/zinc/16/59/65/203165965.db2.gz WCYDOGXWPCMXTP-OAHLLOKOSA-N 1 2 349.431 0.145 50 0 ECAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCO)cc1C ZINC000072129408 203165967 /nfs/dbraw/zinc/16/59/67/203165967.db2.gz WCYDOGXWPCMXTP-OAHLLOKOSA-N 1 2 349.431 0.145 50 0 ECAALO CCNC(=O)C[NH+]1CCN(Cc2ccc(O)c(C(=O)OC)c2)CC1 ZINC000072150381 203173551 /nfs/dbraw/zinc/17/35/51/203173551.db2.gz GTTYZVYBRFXUCX-UHFFFAOYSA-N 1 2 335.404 0.433 50 0 ECAALO CCNC(=O)CN1CC[NH+](Cc2ccc(O)c(C(=O)OC)c2)CC1 ZINC000072150381 203173555 /nfs/dbraw/zinc/17/35/55/203173555.db2.gz GTTYZVYBRFXUCX-UHFFFAOYSA-N 1 2 335.404 0.433 50 0 ECAALO COCCN(C)C(=O)C[C@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1 ZINC000072163866 203178027 /nfs/dbraw/zinc/17/80/27/203178027.db2.gz AZDHDGNGKNHKKP-NADMHLTPSA-N 1 2 345.443 0.995 50 0 ECAALO COCCN(C)C(=O)C[C@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1 ZINC000072163866 203178031 /nfs/dbraw/zinc/17/80/31/203178031.db2.gz AZDHDGNGKNHKKP-NADMHLTPSA-N 1 2 345.443 0.995 50 0 ECAALO Clc1nc(NCC[NH+]2CCOCC2)nc(N2CCOCC2)n1 ZINC000019731652 212058283 /nfs/dbraw/zinc/05/82/83/212058283.db2.gz MTHDBBSRLITXIJ-UHFFFAOYSA-N 1 2 328.804 0.106 50 0 ECAALO CC(C)[C@@H]1C[N@H+](Cc2cc(=O)n3nc[nH]c3n2)C[C@H]1NC(=O)N(C)C ZINC000102456997 204039430 /nfs/dbraw/zinc/03/94/30/204039430.db2.gz BKGJDHKDJCSRND-QWHCGFSZSA-N 1 2 347.423 0.145 50 0 ECAALO CC(C)[C@@H]1C[N@@H+](Cc2cc(=O)n3nc[nH]c3n2)C[C@H]1NC(=O)N(C)C ZINC000102456997 204039432 /nfs/dbraw/zinc/03/94/32/204039432.db2.gz BKGJDHKDJCSRND-QWHCGFSZSA-N 1 2 347.423 0.145 50 0 ECAALO CN(Cc1noc(C2CC2)n1)[C@H]1CC[N@H+](CCS(C)(=O)=O)C1 ZINC000095402271 218337091 /nfs/dbraw/zinc/33/70/91/218337091.db2.gz BIGDBVUTZPLHIT-LBPRGKRZSA-N 1 2 328.438 0.498 50 0 ECAALO CN(Cc1noc(C2CC2)n1)[C@H]1CC[N@@H+](CCS(C)(=O)=O)C1 ZINC000095402271 218337094 /nfs/dbraw/zinc/33/70/94/218337094.db2.gz BIGDBVUTZPLHIT-LBPRGKRZSA-N 1 2 328.438 0.498 50 0 ECAALO O=C(CN1CC[NH2+]CC1=O)N1CCC([C@@H](O)c2ccc(F)cc2)CC1 ZINC000238103502 257944008 /nfs/dbraw/zinc/94/40/08/257944008.db2.gz VHQIUNZZFLOVOU-SFHVURJKSA-N 1 2 349.406 0.530 50 0 ECAALO O=C(Nc1ccc(C[NH+]2CCOCC2)cc1)N[C@@H]1CCCNC1=O ZINC000299787602 258094218 /nfs/dbraw/zinc/09/42/18/258094218.db2.gz NYPQPVBLFJLKGJ-OAHLLOKOSA-N 1 2 332.404 0.919 50 0 ECAALO Cc1c(NC(=O)N2CCCO[C@@H](C[NH+]3CCOCC3)C2)cnn1C ZINC000299790886 258096958 /nfs/dbraw/zinc/09/69/58/258096958.db2.gz CVZFLRLXHKFKLQ-AWEZNQCLSA-N 1 2 337.424 0.684 50 0 ECAALO O=S(=O)(NCCN1CCN(Cc2[nH]cc[nH+]2)CC1)c1ccccc1 ZINC000357750537 299626659 /nfs/dbraw/zinc/62/66/59/299626659.db2.gz FCJAVPFRWLWIAJ-UHFFFAOYSA-N 1 2 349.460 0.506 50 0 ECAALO CC1(C)S[C@@H](CNC(=O)[C@H]([NH3+])c2ccc(O)cc2)[NH2+][C@H]1C(=O)[O-] ZINC000065734236 281434259 /nfs/dbraw/zinc/43/42/59/281434259.db2.gz HLJHSXSJKLJNKE-TUAOUCFPSA-N 1 2 339.417 0.403 50 0 in-vitro ECAALO Cc1oc2ncn(C)c(=O)c2c1C(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000065463050 294044044 /nfs/dbraw/zinc/04/40/44/294044044.db2.gz MNRANVDUDAYCDR-SNVBAGLBSA-N 1 2 327.344 0.776 50 0 ECAALO COCCn1c(C[N@@H+]2CCC[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000002436718 435965583 /nfs/dbraw/zinc/96/55/83/435965583.db2.gz ZXNXNHOBKPKQSY-GFCCVEGCSA-N 1 2 349.435 0.312 50 0 ECAALO COCCn1c(C[N@H+]2CCC[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000002436718 435965586 /nfs/dbraw/zinc/96/55/86/435965586.db2.gz ZXNXNHOBKPKQSY-GFCCVEGCSA-N 1 2 349.435 0.312 50 0 ECAALO CCOc1ccccc1N1C(=O)C[C@H]([NH+]2CCC(C(N)=O)CC2)C1=O ZINC000000299033 435953227 /nfs/dbraw/zinc/95/32/27/435953227.db2.gz STVZGPYEKXPHKQ-AWEZNQCLSA-N 1 2 345.399 0.915 50 0 ECAALO COCCn1c(C[NH+]2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000006211269 435998013 /nfs/dbraw/zinc/99/80/13/435998013.db2.gz VBCNDJDGVFZXMW-UHFFFAOYSA-N 1 2 335.408 0.066 50 0 ECAALO COc1ccc(NC(=O)Cn2cc[nH+]c2)cc1S(=O)(=O)N(C)C ZINC000009156848 436032994 /nfs/dbraw/zinc/03/29/94/436032994.db2.gz PNLAGJDNSOJFRH-UHFFFAOYSA-N 1 2 338.389 0.781 50 0 ECAALO Cc1ccc(NC(=O)C[NH+]2CCC(O)CC2)cc1S(N)(=O)=O ZINC000009448826 436034614 /nfs/dbraw/zinc/03/46/14/436034614.db2.gz HLVJQWPNEBVKQS-UHFFFAOYSA-N 1 2 327.406 0.038 50 0 ECAALO CC[C@H]1C(=O)NCCN1C(=O)NC1CCN(c2cccc[nH+]2)CC1 ZINC000072270110 436039117 /nfs/dbraw/zinc/03/91/17/436039117.db2.gz FJCNFPZVUXBNQW-AWEZNQCLSA-N 1 2 331.420 0.970 50 0 ECAALO CS(=O)(=O)NC1CC[NH+](CC(=O)Nc2ccc(Cl)cn2)CC1 ZINC000011105086 436041884 /nfs/dbraw/zinc/04/18/84/436041884.db2.gz QVFPUVRIOMMPHT-UHFFFAOYSA-N 1 2 346.840 0.687 50 0 ECAALO COc1ccc([C@H]2C(C(N)=O)=C(C)N=C3[NH+]=C(CCCO)NN32)cc1 ZINC000013121792 436060484 /nfs/dbraw/zinc/06/04/84/436060484.db2.gz VSXQZSYOBGBLLJ-HNNXBMFYSA-N 1 2 343.387 0.856 50 0 ECAALO CN1C(=O)N[C@](C)([C@H]2CCC[N@H+](Cc3nnnn3C3CC3)C2)C1=O ZINC000076058783 436189207 /nfs/dbraw/zinc/18/92/07/436189207.db2.gz ILBZMFMCQFSZLR-ZUZCIYMTSA-N 1 2 333.396 0.160 50 0 ECAALO 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Cn1nc(C(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)ccc1=O ZINC000014168179 436070473 /nfs/dbraw/zinc/07/04/73/436070473.db2.gz VNJYJYKTYNOJNK-UHFFFAOYSA-N 1 2 328.372 0.865 50 0 ECAALO CCCn1nc2c(cc1=O)C[N@H+]([C@H](C)C(=O)Nc1ncccn1)CC2 ZINC000076064490 436190479 /nfs/dbraw/zinc/19/04/79/436190479.db2.gz HJIKMOYKZIDMGK-GFCCVEGCSA-N 1 2 342.403 0.829 50 0 ECAALO CCCn1nc2c(cc1=O)C[N@@H+]([C@H](C)C(=O)Nc1ncccn1)CC2 ZINC000076064490 436190486 /nfs/dbraw/zinc/19/04/86/436190486.db2.gz HJIKMOYKZIDMGK-GFCCVEGCSA-N 1 2 342.403 0.829 50 0 ECAALO CCCn1nc2c(cc1=O)C[N@H+]([C@H](C)C(=O)NC[C@@H]1CCCO1)CC2 ZINC000076064627 436192342 /nfs/dbraw/zinc/19/23/42/436192342.db2.gz RHOHGAGWGNDQOM-HIFRSBDPSA-N 1 2 348.447 0.695 50 0 ECAALO CCCn1nc2c(cc1=O)C[N@@H+]([C@H](C)C(=O)NC[C@@H]1CCCO1)CC2 ZINC000076064627 436192349 /nfs/dbraw/zinc/19/23/49/436192349.db2.gz RHOHGAGWGNDQOM-HIFRSBDPSA-N 1 2 348.447 0.695 50 0 ECAALO CN(C(=O)NCC[NH+]1CCOCC1)[C@H]1CCN(c2ccccc2)C1=O ZINC000076065792 436192868 /nfs/dbraw/zinc/19/28/68/436192868.db2.gz LRRCMQOIYWENEY-INIZCTEOSA-N 1 2 346.431 0.766 50 0 ECAALO C[C@@H](CNC(=O)CCN1C(=O)COc2ccccc21)[NH+]1CCOCC1 ZINC000029959449 436212087 /nfs/dbraw/zinc/21/20/87/436212087.db2.gz KCZDQDRUQDUWNQ-AWEZNQCLSA-N 1 2 347.415 0.639 50 0 ECAALO CS(=O)(=O)CCCS(=O)(=O)NCc1ccn2cc[nH+]c2c1 ZINC000079111028 436290439 /nfs/dbraw/zinc/29/04/39/436290439.db2.gz BHQFULCLBNHBFQ-UHFFFAOYSA-N 1 2 331.419 0.188 50 0 ECAALO CS(=O)(=O)NC[C@@H]1CCC[N@H+](Cn2c3ccccc3oc2=O)C1 ZINC000042108726 436296396 /nfs/dbraw/zinc/29/63/96/436296396.db2.gz VZQDQQFYKSXGDM-LBPRGKRZSA-N 1 2 339.417 0.813 50 0 ECAALO CS(=O)(=O)NC[C@@H]1CCC[N@@H+](Cn2c3ccccc3oc2=O)C1 ZINC000042108726 436296402 /nfs/dbraw/zinc/29/64/02/436296402.db2.gz VZQDQQFYKSXGDM-LBPRGKRZSA-N 1 2 339.417 0.813 50 0 ECAALO CC(=O)Nc1ccc(-n2nnc(C(=O)N3CC[NH+](C)CC3)c2N)cc1 ZINC000033435997 436253853 /nfs/dbraw/zinc/25/38/53/436253853.db2.gz SZIQHVJFAAEVQG-UHFFFAOYSA-N 1 2 343.391 0.196 50 0 ECAALO COc1ccc(NC(=O)C(=O)NCC(C)(C)[NH+]2CCOCC2)cn1 ZINC000040286771 436261680 /nfs/dbraw/zinc/26/16/80/436261680.db2.gz YCHMQNWUNZICFO-UHFFFAOYSA-N 1 2 336.392 0.256 50 0 ECAALO Cc1[nH+]c2ccccc2n1Cc1nc(N)nc(N2CCOCC2)n1 ZINC000039932907 436262097 /nfs/dbraw/zinc/26/20/97/436262097.db2.gz VLKCURCFGSTEDD-UHFFFAOYSA-N 1 2 325.376 0.997 50 0 ECAALO Cc1cc(C)n2nc(C(=O)NCC[NH+]3C[C@H](C)O[C@@H](C)C3)nc2n1 ZINC000040489252 436264142 /nfs/dbraw/zinc/26/41/42/436264142.db2.gz QTQONKKZTCENIF-STQMWFEESA-N 1 2 332.408 0.580 50 0 ECAALO COc1cccc(-n2nnc(C(=O)NCC[NH+]3CCOCC3)c2C)c1 ZINC000040513961 436267568 /nfs/dbraw/zinc/26/75/68/436267568.db2.gz KXKDSQILFYYBIB-UHFFFAOYSA-N 1 2 345.403 0.646 50 0 ECAALO COCCNC(=O)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000044890968 436351273 /nfs/dbraw/zinc/35/12/73/436351273.db2.gz ZXIHOEJCJOTOOX-UHFFFAOYSA-N 1 2 335.404 0.931 50 0 ECAALO CC(C)(CNC(=O)c1cc2c([nH]c1=O)CCCC2=O)[NH+]1CCOCC1 ZINC000044919626 436353480 /nfs/dbraw/zinc/35/34/80/436353480.db2.gz XNPPJSMYNXNJAE-UHFFFAOYSA-N 1 2 347.415 0.735 50 0 ECAALO Cn1cc[nH+]c1[C@H]1CCCN(C(=O)CCn2ccc(=O)[nH]c2=O)C1 ZINC000082106226 436361055 /nfs/dbraw/zinc/36/10/55/436361055.db2.gz GCGAPUVHPTVONE-LBPRGKRZSA-N 1 2 331.376 0.066 50 0 ECAALO CN(c1[nH+]cnc2c1cnn2-c1ccccn1)[C@@H]1CCS(=O)(=O)C1 ZINC000046088353 436385952 /nfs/dbraw/zinc/38/59/52/436385952.db2.gz IRTXCRMQPRFLND-LLVKDONJSA-N 1 2 344.400 0.834 50 0 ECAALO CCN(C[C@H]1C[N@H+](CCc2cnn(C)c2)CCO1)c1cccnn1 ZINC000084774622 436386092 /nfs/dbraw/zinc/38/60/92/436386092.db2.gz BMWSMCFJSQNOKH-MRXNPFEDSA-N 1 2 330.436 0.980 50 0 ECAALO CCN(C[C@H]1C[N@@H+](CCc2cnn(C)c2)CCO1)c1cccnn1 ZINC000084774622 436386098 /nfs/dbraw/zinc/38/60/98/436386098.db2.gz BMWSMCFJSQNOKH-MRXNPFEDSA-N 1 2 330.436 0.980 50 0 ECAALO COc1nn(C)cc1C(=O)N1CC[NH+](C[C@H](O)c2ccco2)CC1 ZINC000085436773 436387634 /nfs/dbraw/zinc/38/76/34/436387634.db2.gz KLQIQBCCZIULAY-ZDUSSCGKSA-N 1 2 334.376 0.513 50 0 ECAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)Cn1cccc(C(F)(F)F)c1=O ZINC000046884258 436404070 /nfs/dbraw/zinc/40/40/70/436404070.db2.gz SWMQCPYPHMBDQO-NSHDSACASA-N 1 2 347.337 0.704 50 0 ECAALO Cc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1N1CCNC1=O ZINC000091325809 436449047 /nfs/dbraw/zinc/44/90/47/436449047.db2.gz HCCZXHQXTXVLBU-UHFFFAOYSA-N 1 2 332.404 0.587 50 0 ECAALO CS(=O)(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)C1CC1)CC2 ZINC000091390697 436450330 /nfs/dbraw/zinc/45/03/30/436450330.db2.gz NCAPFXGWFYXDGK-UHFFFAOYSA-N 1 2 338.433 0.455 50 0 ECAALO CC(C)Cc1cc(C(=O)N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)on1 ZINC000091646052 436456918 /nfs/dbraw/zinc/45/69/18/436456918.db2.gz HFZHOFBLHXPUGG-NWDGAFQWSA-N 1 2 327.406 0.084 50 0 ECAALO C[NH+]1CCN(C[C@@H]2CN(C(=O)C(=O)c3ccccc3)C[C@@H]2CO)CC1 ZINC000091876779 436462527 /nfs/dbraw/zinc/46/25/27/436462527.db2.gz VYADKNMNFPSVRT-IAGOWNOFSA-N 1 2 345.443 0.184 50 0 ECAALO O=C(Cn1cc[nH+]c1)N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1cscn1 ZINC000092028572 436464682 /nfs/dbraw/zinc/46/46/82/436464682.db2.gz VFFPCCAMZMRANG-GXTWGEPZSA-N 1 2 345.428 0.989 50 0 ECAALO Cc1noc(C)c1CC(=O)N1CCC[N@@H+](CC(=O)NC(C)C)CC1 ZINC000047638037 436427082 /nfs/dbraw/zinc/42/70/82/436427082.db2.gz KAWSRQSEUADCOY-UHFFFAOYSA-N 1 2 336.436 0.893 50 0 ECAALO Cc1noc(C)c1CC(=O)N1CCC[N@H+](CC(=O)NC(C)C)CC1 ZINC000047638037 436427086 /nfs/dbraw/zinc/42/70/86/436427086.db2.gz KAWSRQSEUADCOY-UHFFFAOYSA-N 1 2 336.436 0.893 50 0 ECAALO O=C(NCCCn1cc[nH+]c1)C(=O)Nc1cccc(-n2cnnc2)c1 ZINC000049550157 436469412 /nfs/dbraw/zinc/46/94/12/436469412.db2.gz FHJNDJOAZCNQAI-UHFFFAOYSA-N 1 2 339.359 0.609 50 0 ECAALO CC1(C)NC(=O)N(CCC[NH+]2CCN(C(=O)c3ccco3)CC2)C1=O ZINC000051182664 436485146 /nfs/dbraw/zinc/48/51/46/436485146.db2.gz NOZHHBMVQVAQGK-UHFFFAOYSA-N 1 2 348.403 0.758 50 0 ECAALO O=C(NCCCn1cc[nH+]c1)[C@@H](c1cccnc1)N1CCOCC1 ZINC000095387391 436494702 /nfs/dbraw/zinc/49/47/02/436494702.db2.gz CSOCMRMFXYDESE-MRXNPFEDSA-N 1 2 329.404 0.858 50 0 ECAALO Cc1cc(C(=O)N[C@@H]2CCCN(CC[NH+]3CCOCC3)C2=O)on1 ZINC000095469071 436495538 /nfs/dbraw/zinc/49/55/38/436495538.db2.gz KKQNKFLCJXSNRW-CYBMUJFWSA-N 1 2 336.392 0.036 50 0 ECAALO CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)CO)C[N@@H+]1Cc1ccc(C)o1 ZINC000095521836 436497474 /nfs/dbraw/zinc/49/74/74/436497474.db2.gz XKYJWIFQCPHVPI-HIFRSBDPSA-N 1 2 337.420 0.508 50 0 ECAALO CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)CO)C[N@H+]1Cc1ccc(C)o1 ZINC000095521836 436497475 /nfs/dbraw/zinc/49/74/75/436497475.db2.gz XKYJWIFQCPHVPI-HIFRSBDPSA-N 1 2 337.420 0.508 50 0 ECAALO NC(=O)Cn1cc[nH+]c1[C@H]1CCCN(C(=O)C(=O)c2ccccc2)C1 ZINC000095520179 436497597 /nfs/dbraw/zinc/49/75/97/436497597.db2.gz JYCIYXQONIJSLT-AWEZNQCLSA-N 1 2 340.383 0.957 50 0 ECAALO CC(C)n1cc[nH+]c1[C@H]1CCCN(C(=O)c2cn(C)c(=O)[nH]c2=O)C1 ZINC000095525086 436499145 /nfs/dbraw/zinc/49/91/45/436499145.db2.gz LHYCCYHTILEBAW-LBPRGKRZSA-N 1 2 345.403 0.871 50 0 ECAALO C[C@H](c1cccnc1)[NH+]1CCN(C[C@H](O)CN2CCCC2=O)CC1 ZINC000096424723 436531343 /nfs/dbraw/zinc/53/13/43/436531343.db2.gz QQAYDHIXLDYJGA-WBVHZDCISA-N 1 2 332.448 0.744 50 0 ECAALO Cc1nnc(CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)[nH]1 ZINC000097034150 436535712 /nfs/dbraw/zinc/53/57/12/436535712.db2.gz GXTSMUJVKOWREX-ZIAGYGMSSA-N 1 2 334.468 0.735 50 0 ECAALO CS(=O)(=O)NC1(C(=O)N[C@H]2CCc3[nH+]ccn3C2)CCCCC1 ZINC000097197643 436540217 /nfs/dbraw/zinc/54/02/17/436540217.db2.gz DFHHUAHEBQCPCW-LBPRGKRZSA-N 1 2 340.449 0.566 50 0 ECAALO C[NH+](C)[C@H](CNC(=O)N[C@H]1CCS(=O)(=O)C1)c1cccs1 ZINC000054028073 436543902 /nfs/dbraw/zinc/54/39/02/436543902.db2.gz ZFLGOPAYMPJSCE-WDEREUQCSA-N 1 2 331.463 0.837 50 0 ECAALO Cc1ccc(S(=O)(=O)NC[C@H]2CCC[N@H+](CC(N)=O)C2)cc1 ZINC000058393664 436625425 /nfs/dbraw/zinc/62/54/25/436625425.db2.gz LFBXDGMXAKVZRM-CYBMUJFWSA-N 1 2 325.434 0.471 50 0 ECAALO Cc1ccc(S(=O)(=O)NC[C@H]2CCC[N@@H+](CC(N)=O)C2)cc1 ZINC000058393664 436625427 /nfs/dbraw/zinc/62/54/27/436625427.db2.gz LFBXDGMXAKVZRM-CYBMUJFWSA-N 1 2 325.434 0.471 50 0 ECAALO C[C@H](OC[C@@H]1CCCO1)C(=O)N1C[C@@H](C)[C@@H]([NH+]2CCOCC2)C1 ZINC000107057956 436607851 /nfs/dbraw/zinc/60/78/51/436607851.db2.gz UOOQIEHPGIJCAB-UGUYLWEFSA-N 1 2 326.437 0.750 50 0 ECAALO O=C1C2=C(CN1CC[NH+]1CCOCC1)NC(=O)N[C@@H]2c1cccs1 ZINC000057531466 436613447 /nfs/dbraw/zinc/61/34/47/436613447.db2.gz LOMHXCCAGMCWLE-CQSZACIVSA-N 1 2 348.428 0.531 50 0 ECAALO CN(C)c1cc(CNC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc[nH+]1 ZINC000065417402 436659873 /nfs/dbraw/zinc/65/98/73/436659873.db2.gz OGHSJFSUHCIDJH-GFCCVEGCSA-N 1 2 326.422 0.476 50 0 ECAALO C[C@@H](C(N)=O)[N@@H+]1CCC[C@@H](NS(=O)(=O)c2cccc(F)c2)C1 ZINC000195529987 436694057 /nfs/dbraw/zinc/69/40/57/436694057.db2.gz LIGQFYBQEDTOOT-CMPLNLGQSA-N 1 2 329.397 0.442 50 0 ECAALO C[C@@H](C(N)=O)[N@H+]1CCC[C@@H](NS(=O)(=O)c2cccc(F)c2)C1 ZINC000195529987 436694060 /nfs/dbraw/zinc/69/40/60/436694060.db2.gz LIGQFYBQEDTOOT-CMPLNLGQSA-N 1 2 329.397 0.442 50 0 ECAALO Cc1[nH]c2ccc(CC(=O)N[C@@H]3COCC[C@@H]3OCC(N)=O)cc2[nH+]1 ZINC000219755080 436697317 /nfs/dbraw/zinc/69/73/17/436697317.db2.gz PNUKPFFLCAMNLR-CABCVRRESA-N 1 2 346.387 0.189 50 0 ECAALO Cc1[nH]c2cc(CC(=O)N[C@@H]3COCC[C@@H]3OCC(N)=O)ccc2[nH+]1 ZINC000219755080 436697320 /nfs/dbraw/zinc/69/73/20/436697320.db2.gz PNUKPFFLCAMNLR-CABCVRRESA-N 1 2 346.387 0.189 50 0 ECAALO CCN(C)S(=O)(=O)NCC[C@@H]1C[N@H+](Cc2ccco2)CCO1 ZINC000067772176 436722323 /nfs/dbraw/zinc/72/23/23/436722323.db2.gz SSSFSMQIYIQKRM-CQSZACIVSA-N 1 2 331.438 0.657 50 0 ECAALO CCN(C)S(=O)(=O)NCC[C@@H]1C[N@@H+](Cc2ccco2)CCO1 ZINC000067772176 436722328 /nfs/dbraw/zinc/72/23/28/436722328.db2.gz SSSFSMQIYIQKRM-CQSZACIVSA-N 1 2 331.438 0.657 50 0 ECAALO CO[C@H](C(=O)N1CC[NH+](CCn2cncn2)CC1)c1ccccc1 ZINC000067789847 436723623 /nfs/dbraw/zinc/72/36/23/436723623.db2.gz DIPNENBYKLUBTG-INIZCTEOSA-N 1 2 329.404 0.810 50 0 ECAALO CC(C)c1[nH+]ccn1Cc1cc(C(=O)N[C@@H](C)c2n[nH]c(=O)[nH]2)[nH]n1 ZINC000067955650 436728921 /nfs/dbraw/zinc/72/89/21/436728921.db2.gz XJLMAGYQPRZLCK-VIFPVBQESA-N 1 2 344.379 0.680 50 0 ECAALO NS(=O)(=O)NC[C@H]1CCC[N@H+](Cc2nc(C3CCCC3)no2)C1 ZINC000153191091 436751499 /nfs/dbraw/zinc/75/14/99/436751499.db2.gz LRFRCLKHMCLWSY-LLVKDONJSA-N 1 2 343.453 0.732 50 0 ECAALO NS(=O)(=O)NC[C@H]1CCC[N@@H+](Cc2nc(C3CCCC3)no2)C1 ZINC000153191091 436751503 /nfs/dbraw/zinc/75/15/03/436751503.db2.gz LRFRCLKHMCLWSY-LLVKDONJSA-N 1 2 343.453 0.732 50 0 ECAALO CCOC(=O)C[N@@H+]1CCCN(c2ccc3nnc(CC)n3n2)CC1 ZINC000253423141 436844514 /nfs/dbraw/zinc/84/45/14/436844514.db2.gz PIIXDJGRRFTLOJ-UHFFFAOYSA-N 1 2 332.408 0.762 50 0 ECAALO CCOC(=O)C[N@H+]1CCCN(c2ccc3nnc(CC)n3n2)CC1 ZINC000253423141 436844518 /nfs/dbraw/zinc/84/45/18/436844518.db2.gz PIIXDJGRRFTLOJ-UHFFFAOYSA-N 1 2 332.408 0.762 50 0 ECAALO Cc1nc(C[N@@H+]2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)oc1C ZINC000253425799 436846332 /nfs/dbraw/zinc/84/63/32/436846332.db2.gz QFFQNMFFIHFMME-AWEZNQCLSA-N 1 2 343.449 0.918 50 0 ECAALO Cc1nc(C[N@H+]2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)oc1C ZINC000253425799 436846334 /nfs/dbraw/zinc/84/63/34/436846334.db2.gz QFFQNMFFIHFMME-AWEZNQCLSA-N 1 2 343.449 0.918 50 0 ECAALO Cc1nc(N2CCN(C(=O)[C@H](NC(N)=O)C(C)(C)C)CC2)cc[nH+]1 ZINC000252506582 436836714 /nfs/dbraw/zinc/83/67/14/436836714.db2.gz WBCAVPWOAYIIEM-ZDUSSCGKSA-N 1 2 334.424 0.517 50 0 ECAALO CC(=O)N1CC[C@@H](NC(=O)c2cccc(-c3[nH]cc[nH+]3)c2)[C@H](O)C1 ZINC000252508658 436836781 /nfs/dbraw/zinc/83/67/81/436836781.db2.gz XQKDGUHXFRJEBD-HUUCEWRRSA-N 1 2 328.372 0.788 50 0 ECAALO CCCn1nc2c(cc1=O)C[N@H+]([C@@H](C)C(=O)NC[C@H]1CCCO1)CC2 ZINC000257366311 436876081 /nfs/dbraw/zinc/87/60/81/436876081.db2.gz RHOHGAGWGNDQOM-DZGCQCFKSA-N 1 2 348.447 0.695 50 0 ECAALO CCCn1nc2c(cc1=O)C[N@@H+]([C@@H](C)C(=O)NC[C@H]1CCCO1)CC2 ZINC000257366311 436876086 /nfs/dbraw/zinc/87/60/86/436876086.db2.gz RHOHGAGWGNDQOM-DZGCQCFKSA-N 1 2 348.447 0.695 50 0 ECAALO Nc1nc(C2CCCC2)ncc1C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000287696683 437219728 /nfs/dbraw/zinc/21/97/28/437219728.db2.gz UDVYSEOLIBKIDE-CYBMUJFWSA-N 1 2 349.435 0.139 50 0 ECAALO Cn1c2ccccc2[nH+]c1N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000179279536 437258445 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CC(C)N1CCC[C@@H]([NH+]2CCN(CC(=O)NC(C)(C)C)CC2)C1=O ZINC000095963651 436502118 /nfs/dbraw/zinc/50/21/18/436502118.db2.gz QQBYYVVNOBKIFH-OAHLLOKOSA-N 1 2 338.496 0.918 50 0 ECAALO C[C@@H]1CCCCN1C(=O)C[NH+]1CCN(C[C@@H](O)C(F)(F)F)CC1 ZINC000096012904 436503489 /nfs/dbraw/zinc/50/34/89/436503489.db2.gz NDZKKQHQKGFXPN-CHWSQXEVSA-N 1 2 337.386 0.928 50 0 ECAALO O=C(C[C@@H]1NC(=O)NC1=O)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000096297788 436529782 /nfs/dbraw/zinc/52/97/82/436529782.db2.gz APCVWRIBQNTKMN-QZDDGCDVSA-N 1 2 342.399 0.442 50 0 ECAALO CC(C)Cc1cc(C(=O)NC[C@@H](C)[NH+]2CCN(C)CC2)cc(=O)[nH]1 ZINC000096495074 436531981 /nfs/dbraw/zinc/53/19/81/436531981.db2.gz BZOJMZHZCRVRJB-CQSZACIVSA-N 1 2 334.464 0.939 50 0 ECAALO CN(C)c1[nH+]cccc1CNC(=O)N[C@H]1CCN(c2cnn(C)c2)C1 ZINC000096410460 436532786 /nfs/dbraw/zinc/53/27/86/436532786.db2.gz PBOZKLCSWCWNHP-AWEZNQCLSA-N 1 2 343.435 0.959 50 0 ECAALO Cc1nnc(CN2CC[NH+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)[nH]1 ZINC000097034149 436536237 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CCCNC(=O)C[NH+]1CCN(Cc2nc3ccccc3[nH]c2=O)CC1 ZINC000097201176 436542744 /nfs/dbraw/zinc/54/27/44/436542744.db2.gz VGYBLDSNRJIYNQ-UHFFFAOYSA-N 1 2 343.431 0.567 50 0 ECAALO CC(C)NC(=O)C[NH+]1CCN(CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)CC1 ZINC000102283978 436551521 /nfs/dbraw/zinc/55/15/21/436551521.db2.gz LVDAJWFOTIQANX-GASCZTMLSA-N 1 2 348.447 0.037 50 0 ECAALO COC(=O)c1ccccc1Nc1c(=O)c(=O)c1N1CC[NH+](C)CC1 ZINC000108452317 436617669 /nfs/dbraw/zinc/61/76/69/436617669.db2.gz KVHRSYMGUIFBNR-UHFFFAOYSA-N 1 2 329.356 0.565 50 0 ECAALO CC(=O)N1CC[NH+](CCNC(=O)c2cn3ccc(C)cc3n2)CC1 ZINC000060508605 436633682 /nfs/dbraw/zinc/63/36/82/436633682.db2.gz FALKJDHVZWHZQJ-UHFFFAOYSA-N 1 2 329.404 0.537 50 0 ECAALO CCn1cc(C(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)cn1 ZINC000114316025 436640672 /nfs/dbraw/zinc/64/06/72/436640672.db2.gz ICHXKSVWLJWCBW-UHFFFAOYSA-N 1 2 340.391 0.542 50 0 ECAALO Cc1cc(C(=O)NCC[NH+]2CCN(c3ncccn3)CC2)n(C)n1 ZINC000065411665 436658876 /nfs/dbraw/zinc/65/88/76/436658876.db2.gz 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