smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1 ZINC000006869536 557727640 /nfs/dbraw/zinc/72/76/40/557727640.db2.gz KMBZTMNYNYAGGZ-UHFFFAOYSA-N 2 2 403.505 4.980 40 0 HJABLP COc1ccc2nc(C[N@H+](Cc3ccccn3)C3CC(C)(C)[NH2+]C(C)(C)C3)ccc2c1 ZINC000036740505 558801570 /nfs/dbraw/zinc/80/15/70/558801570.db2.gz IHEABITXUMYJLY-UHFFFAOYSA-N 2 2 418.585 4.950 40 0 HJABLP COc1ccc2nc(C[N@@H+](Cc3ccccn3)C3CC(C)(C)[NH2+]C(C)(C)C3)ccc2c1 ZINC000036740505 558801572 /nfs/dbraw/zinc/80/15/72/558801572.db2.gz IHEABITXUMYJLY-UHFFFAOYSA-N 2 2 418.585 4.950 40 0 HJABLP COc1cc2c(cc1C[N@@H+]1CCC[C@H]1c1cc(Nc3cnccn3)cc(C)[nH+]1)CCC2 ZINC000072372634 558960396 /nfs/dbraw/zinc/96/03/96/558960396.db2.gz FWHNUIHPXDVLFJ-QHCPKHFHSA-N 2 2 415.541 4.758 40 0 HJABLP COc1cc2c(cc1C[N@H+]1CCC[C@H]1c1cc(Nc3cnccn3)cc(C)[nH+]1)CCC2 ZINC000072372634 558960397 /nfs/dbraw/zinc/96/03/97/558960397.db2.gz FWHNUIHPXDVLFJ-QHCPKHFHSA-N 2 2 415.541 4.758 40 0 HJABLP CCn1ncc(C[N@@H+]2CCC[C@H](c3cc(Nc4[nH+]cccc4C)cc(C)[nH+]3)C2)c1C ZINC000072374959 558963280 /nfs/dbraw/zinc/96/32/80/558963280.db2.gz JNLSJIFELVHCRY-FQEVSTJZSA-N 3 2 404.562 4.741 40 0 HJABLP CCn1ncc(C[N@H+]2CCC[C@H](c3cc(Nc4[nH+]cccc4C)cc(C)[nH+]3)C2)c1C ZINC000072374959 558963283 /nfs/dbraw/zinc/96/32/83/558963283.db2.gz JNLSJIFELVHCRY-FQEVSTJZSA-N 3 2 404.562 4.741 40 0 HJABLP Cc1cc(Nc2[nH+]cccc2C)cc([C@H]2CCCN(C(=O)CC3(O)CCCCC3)C2)[nH+]1 ZINC000072375010 558963437 /nfs/dbraw/zinc/96/34/37/558963437.db2.gz WHOBCLKMHDAZDB-FQEVSTJZSA-N 2 2 422.573 4.628 40 0 HJABLP CCn1cc(C[NH+]2CCC(c3cc(Nc4cccc(C)[nH+]4)cc(C)[nH+]3)CC2)c(C)n1 ZINC000257207965 568778425 /nfs/dbraw/zinc/77/84/25/568778425.db2.gz BKBVOPGFNBPBIE-UHFFFAOYSA-N 3 2 404.562 4.741 40 0 HJABLP CCOc1cc(C[N@H+](Cc2ccncc2)C2CC(C)(C)[NH2+]C(C)(C)C2)ccc1OC ZINC000036740556 558801926 /nfs/dbraw/zinc/80/19/26/558801926.db2.gz BQNIZAJLTIRMBA-UHFFFAOYSA-N 2 2 411.590 4.800 40 0 HJABLP CCOc1cc(C[N@@H+](Cc2ccncc2)C2CC(C)(C)[NH2+]C(C)(C)C2)ccc1OC ZINC000036740556 558801928 /nfs/dbraw/zinc/80/19/28/558801928.db2.gz BQNIZAJLTIRMBA-UHFFFAOYSA-N 2 2 411.590 4.800 40 0 HJABLP COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]C4CC[NH+](C)CC4)C=C3C)[nH+]c2c1 ZINC000072320960 560076949 /nfs/dbraw/zinc/07/69/49/560076949.db2.gz AMLHSQOAJHFNAH-JTAQYXEDSA-N 3 2 424.633 4.652 40 0 biogenic,in-vitro HJABLP COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]C4CCOCC4)C=C3C)[nH+]c2c1 ZINC000077262146 291277803 /nfs/dbraw/zinc/27/78/03/291277803.db2.gz FYGAUIAPKRTUJC-IPJJNNNSSA-N 2 2 411.590 4.737 40 0 biogenic,in-vitro HJABLP O=c1c(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2Cl)coc2ccccc12 ZINC000043277785 527450140 /nfs/dbraw/zinc/45/01/40/527450140.db2.gz UFPFKQDCSFWRCB-UHFFFAOYSA-N 2 2 407.901 4.735 40 0 HJABLP O=c1c(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2Cl)coc2ccccc12 ZINC000043277785 527450152 /nfs/dbraw/zinc/45/01/52/527450152.db2.gz UFPFKQDCSFWRCB-UHFFFAOYSA-N 2 2 407.901 4.735 40 0 HJABLP CC1(C)CC([N@H+](Cc2ccc(Br)o2)Cc2ccncc2)CC(C)(C)[NH2+]1 ZINC000013992713 560831579 /nfs/dbraw/zinc/83/15/79/560831579.db2.gz OIRSOBIONYEEDY-UHFFFAOYSA-N 2 2 406.368 4.749 40 0 HJABLP CC1(C)CC([N@@H+](Cc2ccc(Br)o2)Cc2ccncc2)CC(C)(C)[NH2+]1 ZINC000013992713 560831581 /nfs/dbraw/zinc/83/15/81/560831581.db2.gz OIRSOBIONYEEDY-UHFFFAOYSA-N 2 2 406.368 4.749 40 0 HJABLP Cc1cc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c(C)n1-c1cccnc1 ZINC000043277845 524669366 /nfs/dbraw/zinc/66/93/66/524669366.db2.gz ZFEFYYQQYULAFE-UHFFFAOYSA-N 2 2 417.532 4.917 40 0 HJABLP Cc1cc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c(C)n1-c1cccnc1 ZINC000043277845 524669375 /nfs/dbraw/zinc/66/93/75/524669375.db2.gz ZFEFYYQQYULAFE-UHFFFAOYSA-N 2 2 417.532 4.917 40 0 HJABLP Clc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccnn1[C@H]1CCCCO1 ZINC000043277790 526986599 /nfs/dbraw/zinc/98/65/99/526986599.db2.gz ONOQWWURLXPNOS-JOCHJYFZSA-N 2 2 413.953 4.525 40 0 HJABLP Clc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccnn1[C@H]1CCCCO1 ZINC000043277790 526986606 /nfs/dbraw/zinc/98/66/06/526986606.db2.gz ONOQWWURLXPNOS-JOCHJYFZSA-N 2 2 413.953 4.525 40 0 HJABLP Cc1ccnc(-n2cccc2C[N@H+](CCCn2cc[nH+]c2)Cc2cccc(F)c2)c1 ZINC000019238213 558857279 /nfs/dbraw/zinc/85/72/79/558857279.db2.gz OPOIFOCWBOUVHS-UHFFFAOYSA-N 2 2 403.505 4.609 40 0 HJABLP Cc1ccnc(-n2cccc2C[N@@H+](CCCn2cc[nH+]c2)Cc2cccc(F)c2)c1 ZINC000019238213 558857280 /nfs/dbraw/zinc/85/72/80/558857280.db2.gz OPOIFOCWBOUVHS-UHFFFAOYSA-N 2 2 403.505 4.609 40 0 HJABLP CC1(C)CC([N@H+](Cc2ccc(Br)o2)Cc2ccccn2)CC(C)(C)[NH2+]1 ZINC000013992635 560831656 /nfs/dbraw/zinc/83/16/56/560831656.db2.gz PVUMASCHWQWTOB-UHFFFAOYSA-N 2 2 406.368 4.749 40 0 HJABLP CC1(C)CC([N@@H+](Cc2ccc(Br)o2)Cc2ccccn2)CC(C)(C)[NH2+]1 ZINC000013992635 560831657 /nfs/dbraw/zinc/83/16/57/560831657.db2.gz PVUMASCHWQWTOB-UHFFFAOYSA-N 2 2 406.368 4.749 40 0 HJABLP CCOc1ccc(C[N@H+](Cc2ccncc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1OC ZINC000012118219 558329601 /nfs/dbraw/zinc/32/96/01/558329601.db2.gz PZGCNBHLHAWIFT-UHFFFAOYSA-N 2 2 411.590 4.800 40 0 HJABLP CCOc1ccc(C[N@@H+](Cc2ccncc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1OC ZINC000012118219 558329603 /nfs/dbraw/zinc/32/96/03/558329603.db2.gz PZGCNBHLHAWIFT-UHFFFAOYSA-N 2 2 411.590 4.800 40 0 HJABLP CC(=O)N1CCC([NH2+]C[C@@H]2C=C(C)[C@H](Cc3[nH]c4ccccc4[nH+]3)C[C@H]2C(C)C)CC1 ZINC000072320801 560077309 /nfs/dbraw/zinc/07/73/09/560077309.db2.gz FHDZKMSVUNEOGP-FUDKSRODSA-N 2 2 422.617 4.561 40 0 biogenic,in-vitro HJABLP COc1cccc2ccc(C[N@H+](CCCn3cc[nH+]c3)Cc3ccc(C)s3)nc21 ZINC000043277882 524261948 /nfs/dbraw/zinc/26/19/48/524261948.db2.gz WMMSOXPEPHPCCJ-UHFFFAOYSA-N 2 2 406.555 4.902 40 0 HJABLP COc1cccc2ccc(C[N@@H+](CCCn3cc[nH+]c3)Cc3ccc(C)s3)nc21 ZINC000043277882 524261955 /nfs/dbraw/zinc/26/19/55/524261955.db2.gz WMMSOXPEPHPCCJ-UHFFFAOYSA-N 2 2 406.555 4.902 40 0 HJABLP Cc1ccc2occ(C[N@H+](CCCn3cc[nH+]c3)Cc3ccccc3F)c(=O)c2c1 ZINC000019219773 558851355 /nfs/dbraw/zinc/85/13/55/558851355.db2.gz DWDAKGVUPIFPCK-UHFFFAOYSA-N 2 2 405.473 4.530 40 0 HJABLP Cc1ccc2occ(C[N@@H+](CCCn3cc[nH+]c3)Cc3ccccc3F)c(=O)c2c1 ZINC000019219773 558851357 /nfs/dbraw/zinc/85/13/57/558851357.db2.gz DWDAKGVUPIFPCK-UHFFFAOYSA-N 2 2 405.473 4.530 40 0 HJABLP O[C@@H]1[C@H]([NH2+]Cc2ccccc2)CC[C@H]1[N@H+](Cc1ccccc1)Cc1cccc(F)c1 ZINC000585261194 559108802 /nfs/dbraw/zinc/10/88/02/559108802.db2.gz CWXFRSJHZKIYLF-TWJOJJKGSA-N 2 2 404.529 4.510 40 0 HJABLP O[C@@H]1[C@H]([NH2+]Cc2ccccc2)CC[C@H]1[N@@H+](Cc1ccccc1)Cc1cccc(F)c1 ZINC000585261194 559108803 /nfs/dbraw/zinc/10/88/03/559108803.db2.gz CWXFRSJHZKIYLF-TWJOJJKGSA-N 2 2 404.529 4.510 40 0 HJABLP Cc1cc(Nc2[nH+]cccc2C)cc([C@@H]2CCCN(C(=O)/C=C/c3ccco3)C2)[nH+]1 ZINC000585292697 559124268 /nfs/dbraw/zinc/12/42/68/559124268.db2.gz RCGKQJAKJCJVPP-JBVUFVISSA-N 2 2 402.498 4.849 40 0 HJABLP Clc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccnn1[C@@H]1CCCCO1 ZINC000043277789 526987694 /nfs/dbraw/zinc/98/76/94/526987694.db2.gz ONOQWWURLXPNOS-QFIPXVFZSA-N 2 2 413.953 4.525 40 0 HJABLP Clc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccnn1[C@@H]1CCCCO1 ZINC000043277789 526987698 /nfs/dbraw/zinc/98/76/98/526987698.db2.gz ONOQWWURLXPNOS-QFIPXVFZSA-N 2 2 413.953 4.525 40 0 HJABLP Cc1ccc2occ(C[N@H+](Cc3ccncc3)C3CC(C)(C)[NH2+]C(C)(C)C3)c(=O)c2c1 ZINC000036740550 558801821 /nfs/dbraw/zinc/80/18/21/558801821.db2.gz VLKVEAJGEGIBET-UHFFFAOYSA-N 2 2 419.569 4.808 40 0 HJABLP Cc1ccc2occ(C[N@@H+](Cc3ccncc3)C3CC(C)(C)[NH2+]C(C)(C)C3)c(=O)c2c1 ZINC000036740550 558801822 /nfs/dbraw/zinc/80/18/22/558801822.db2.gz VLKVEAJGEGIBET-UHFFFAOYSA-N 2 2 419.569 4.808 40 0 HJABLP CCn1ncc(C[N@@H+]2CCC[C@@H](c3cc(Nc4nc(C)cs4)cc(C)[nH+]3)C2)c1C ZINC000257315498 568808977 /nfs/dbraw/zinc/80/89/77/568808977.db2.gz VBRNYFMXNYRRPX-GOSISDBHSA-N 2 2 410.591 4.803 40 0 HJABLP CCn1ncc(C[N@H+]2CCC[C@@H](c3cc(Nc4nc(C)cs4)cc(C)[nH+]3)C2)c1C ZINC000257315498 568808980 /nfs/dbraw/zinc/80/89/80/568808980.db2.gz VBRNYFMXNYRRPX-GOSISDBHSA-N 2 2 410.591 4.803 40 0 HJABLP C[NH+](C)CCCNc1nc(Nc2ccc(C(C)(C)C)cc2)cc(-c2ccccc2)[nH+]1 ZINC000329015366 571304387 /nfs/dbraw/zinc/30/43/87/571304387.db2.gz NAMUFADKUMNXHH-UHFFFAOYSA-N 2 2 403.574 5.548 40 0 HJABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2cc3c(cc2Cl)OCO3)s1 ZINC000043277877 524406372 /nfs/dbraw/zinc/40/63/72/524406372.db2.gz KMXVHEYKMVYNSC-UHFFFAOYSA-N 2 2 403.935 4.728 40 0 HJABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2cc3c(cc2Cl)OCO3)s1 ZINC000043277877 524406375 /nfs/dbraw/zinc/40/63/75/524406375.db2.gz KMXVHEYKMVYNSC-UHFFFAOYSA-N 2 2 403.935 4.728 40 0 HJABLP O=c1c(C[N@H+](CCCn2cc[nH+]c2)C[C@@H]2CC=CCC2)coc2ccc(Cl)cc12 ZINC000036740217 558801720 /nfs/dbraw/zinc/80/17/20/558801720.db2.gz VGHVKCYAPNNSQC-GOSISDBHSA-N 2 2 411.933 4.892 40 0 HJABLP O=c1c(C[N@@H+](CCCn2cc[nH+]c2)C[C@@H]2CC=CCC2)coc2ccc(Cl)cc12 ZINC000036740217 558801723 /nfs/dbraw/zinc/80/17/23/558801723.db2.gz VGHVKCYAPNNSQC-GOSISDBHSA-N 2 2 411.933 4.892 40 0 HJABLP Cc1[nH+]ccn1-c1ccc(C[N@H+](Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000036740506 558801849 /nfs/dbraw/zinc/80/18/49/558801849.db2.gz NFJYZFUHHFRLGA-UHFFFAOYSA-N 3 2 417.601 4.887 40 0 HJABLP Cc1[nH+]ccn1-c1ccc(C[N@@H+](Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000036740506 558801851 /nfs/dbraw/zinc/80/18/51/558801851.db2.gz NFJYZFUHHFRLGA-UHFFFAOYSA-N 3 2 417.601 4.887 40 0 HJABLP Cc1[nH+]c2ccccc2n1Cc1cc(N[C@H](C)c2ccc(OC(C)C)cc2)nc(N)[nH+]1 ZINC000072373260 558961130 /nfs/dbraw/zinc/96/11/30/558961130.db2.gz RQECUMUOJCDELF-MRXNPFEDSA-N 2 2 416.529 4.726 40 0 HJABLP c1coc(C[N@@H+]2CC[C@]3(c4ccccc4)CCc4[nH+]cc(-c5ccncc5)n4C[C@H]23)c1 ZINC000306141508 568903021 /nfs/dbraw/zinc/90/30/21/568903021.db2.gz VYQVBDIBROBISY-AHWVRZQESA-N 2 2 410.521 4.697 40 0 HJABLP c1coc(C[N@H+]2CC[C@]3(c4ccccc4)CCc4[nH+]cc(-c5ccncc5)n4C[C@H]23)c1 ZINC000306141508 568903023 /nfs/dbraw/zinc/90/30/23/568903023.db2.gz VYQVBDIBROBISY-AHWVRZQESA-N 2 2 410.521 4.697 40 0 HJABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2c[nH]nc2-c2ccc(Cl)cc2)o1 ZINC000043277772 524406485 /nfs/dbraw/zinc/40/64/85/524406485.db2.gz VWNWJTJYYLRLPP-UHFFFAOYSA-N 2 2 409.921 4.921 40 0 HJABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2c[nH]nc2-c2ccc(Cl)cc2)o1 ZINC000043277772 524406493 /nfs/dbraw/zinc/40/64/93/524406493.db2.gz VWNWJTJYYLRLPP-UHFFFAOYSA-N 2 2 409.921 4.921 40 0 HJABLP CC1=C[C@@H](C[NH2+]C2CC[NH+](C)CC2)[C@H](C(C)C)C[C@H]1Cc1[nH]c2ccc(F)cc2[nH+]1 ZINC000072320870 560077890 /nfs/dbraw/zinc/07/78/90/560077890.db2.gz KSAYIMPPBMVPRB-IPJJNNNSSA-N 3 2 412.597 4.783 40 0 biogenic,in-vitro HJABLP Cc1ccc[nH+]c1Nc1ccc([C@@H]2C[N@H+](Cc3ccc4ncccc4c3)CCO2)nc1 ZINC000257205869 568777961 /nfs/dbraw/zinc/77/79/61/568777961.db2.gz BAXKQJMTAQPHDN-DEOSSOPVSA-N 2 2 411.509 4.650 40 0 HJABLP Cc1ccc[nH+]c1Nc1ccc([C@@H]2C[N@@H+](Cc3ccc4ncccc4c3)CCO2)nc1 ZINC000257205869 568777963 /nfs/dbraw/zinc/77/79/63/568777963.db2.gz BAXKQJMTAQPHDN-DEOSSOPVSA-N 2 2 411.509 4.650 40 0 HJABLP Cc1ccc[nH+]c1Nc1ccc([C@H]2C[N@H+](Cc3cccc4ncccc34)CCO2)nc1 ZINC000257256717 568792035 /nfs/dbraw/zinc/79/20/35/568792035.db2.gz KMODGUWFAXWQNU-XMMPIXPASA-N 2 2 411.509 4.650 40 0 HJABLP Cc1ccc[nH+]c1Nc1ccc([C@H]2C[N@@H+](Cc3cccc4ncccc34)CCO2)nc1 ZINC000257256717 568792037 /nfs/dbraw/zinc/79/20/37/568792037.db2.gz KMODGUWFAXWQNU-XMMPIXPASA-N 2 2 411.509 4.650 40 0 HJABLP CN(C)c1cc([C@H]2CCC[N@H+](Cc3ccccc3OCc3ccccn3)C2)cc[nH+]1 ZINC000257233003 568785622 /nfs/dbraw/zinc/78/56/22/568785622.db2.gz GNIFMUBSJALMLF-NRFANRHFSA-N 2 2 402.542 4.501 40 0 HJABLP CN(C)c1cc([C@H]2CCC[N@@H+](Cc3ccccc3OCc3ccccn3)C2)cc[nH+]1 ZINC000257233003 568785624 /nfs/dbraw/zinc/78/56/24/568785624.db2.gz GNIFMUBSJALMLF-NRFANRHFSA-N 2 2 402.542 4.501 40 0 HJABLP CCn1c(C[N@@H+]2CC[C@@H](c3cc(Nc4nccs4)cc(C)[nH+]3)C2)nc2ccccc21 ZINC000257287098 568800605 /nfs/dbraw/zinc/80/06/05/568800605.db2.gz POMXOROOVIRAGU-QGZVFWFLSA-N 2 2 418.570 4.949 40 0 HJABLP CCn1c(C[N@H+]2CC[C@@H](c3cc(Nc4nccs4)cc(C)[nH+]3)C2)nc2ccccc21 ZINC000257287098 568800606 /nfs/dbraw/zinc/80/06/06/568800606.db2.gz POMXOROOVIRAGU-QGZVFWFLSA-N 2 2 418.570 4.949 40 0 HJABLP C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2)cc(-c2ccccc2)[nH+]1 ZINC000328984505 571304405 /nfs/dbraw/zinc/30/44/05/571304405.db2.gz HNSRWOSENVMUAC-UHFFFAOYSA-N 2 2 415.463 5.270 40 0 HJABLP Cc1cc(C)n(-c2cccc(C[N@@H+](CCCn3cc[nH+]c3)Cc3ccc(C)o3)c2)n1 ZINC000036740271 558801638 /nfs/dbraw/zinc/80/16/38/558801638.db2.gz MFOKZHCYVWHTRY-UHFFFAOYSA-N 2 2 403.530 4.680 40 0 HJABLP Cc1cc(C)n(-c2cccc(C[N@H+](CCCn3cc[nH+]c3)Cc3ccc(C)o3)c2)n1 ZINC000036740271 558801641 /nfs/dbraw/zinc/80/16/41/558801641.db2.gz MFOKZHCYVWHTRY-UHFFFAOYSA-N 2 2 403.530 4.680 40 0 HJABLP Cc1[nH+]ccn1-c1ccc(C[N@H+](Cc2cccnc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000036740542 558801805 /nfs/dbraw/zinc/80/18/05/558801805.db2.gz BELWEFBLHOTSDD-UHFFFAOYSA-N 3 2 417.601 4.887 40 0 HJABLP Cc1[nH+]ccn1-c1ccc(C[N@@H+](Cc2cccnc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000036740542 558801807 /nfs/dbraw/zinc/80/18/07/558801807.db2.gz BELWEFBLHOTSDD-UHFFFAOYSA-N 3 2 417.601 4.887 40 0 HJABLP COc1cccc(C(=O)N2CCC[C@@H](c3cc(Nc4[nH+]cccc4C)cc(C)[nH+]3)C2)c1 ZINC000072374825 558962773 /nfs/dbraw/zinc/96/27/73/558962773.db2.gz DMDHBJCZIGMUAD-HXUWFJFHSA-N 2 2 416.525 4.865 40 0 HJABLP c1coc(C[N@@H+]2CC[C@]3(c4ccccc4)CCc4[nH+]cc(-c5ccncc5)n4C[C@@H]23)c1 ZINC000306141511 568902950 /nfs/dbraw/zinc/90/29/50/568902950.db2.gz VYQVBDIBROBISY-RSXGOPAZSA-N 2 2 410.521 4.697 40 0 HJABLP c1coc(C[N@H+]2CC[C@]3(c4ccccc4)CCc4[nH+]cc(-c5ccncc5)n4C[C@@H]23)c1 ZINC000306141511 568902951 /nfs/dbraw/zinc/90/29/51/568902951.db2.gz VYQVBDIBROBISY-RSXGOPAZSA-N 2 2 410.521 4.697 40 0 HJABLP Cc1ccc[nH+]c1Nc1ccc([C@H]2C[N@H+](Cc3ccc4ncccc4c3)CCO2)nc1 ZINC000257205870 568777946 /nfs/dbraw/zinc/77/79/46/568777946.db2.gz BAXKQJMTAQPHDN-XMMPIXPASA-N 2 2 411.509 4.650 40 0 HJABLP Cc1ccc[nH+]c1Nc1ccc([C@H]2C[N@@H+](Cc3ccc4ncccc4c3)CCO2)nc1 ZINC000257205870 568777948 /nfs/dbraw/zinc/77/79/48/568777948.db2.gz BAXKQJMTAQPHDN-XMMPIXPASA-N 2 2 411.509 4.650 40 0 HJABLP Cc1nc(Nc2cc(C)[nH+]c([C@H]3CCC[N@@H+](Cc4cnn(C)c4C)C3)c2)sc1C ZINC000257303616 568805484 /nfs/dbraw/zinc/80/54/84/568805484.db2.gz SHYFAIWMPJRYPW-SFHVURJKSA-N 2 2 410.591 4.628 40 0 HJABLP Cc1nc(Nc2cc(C)[nH+]c([C@H]3CCC[N@H+](Cc4cnn(C)c4C)C3)c2)sc1C ZINC000257303616 568805486 /nfs/dbraw/zinc/80/54/86/568805486.db2.gz SHYFAIWMPJRYPW-SFHVURJKSA-N 2 2 410.591 4.628 40 0 HJABLP CCn1ncc(C[N@@H+]2CCC[C@H](c3cc(Nc4nc(C)cs4)cc(C)[nH+]3)C2)c1C ZINC000257315499 568809028 /nfs/dbraw/zinc/80/90/28/568809028.db2.gz VBRNYFMXNYRRPX-SFHVURJKSA-N 2 2 410.591 4.803 40 0 HJABLP CCn1ncc(C[N@H+]2CCC[C@H](c3cc(Nc4nc(C)cs4)cc(C)[nH+]3)C2)c1C ZINC000257315499 568809030 /nfs/dbraw/zinc/80/90/30/568809030.db2.gz VBRNYFMXNYRRPX-SFHVURJKSA-N 2 2 410.591 4.803 40 0 HJABLP CCOc1cc(C[N@H+](Cc2cccnc2)C2CC(C)(C)[NH2+]C(C)(C)C2)ccc1OC ZINC000012118210 558329627 /nfs/dbraw/zinc/32/96/27/558329627.db2.gz HGDLJNFGGJZOMP-UHFFFAOYSA-N 2 2 411.590 4.800 40 0 HJABLP CCOc1cc(C[N@@H+](Cc2cccnc2)C2CC(C)(C)[NH2+]C(C)(C)C2)ccc1OC ZINC000012118210 558329629 /nfs/dbraw/zinc/32/96/29/558329629.db2.gz HGDLJNFGGJZOMP-UHFFFAOYSA-N 2 2 411.590 4.800 40 0 HJABLP O=c1c(C[N@H+](CCCn2cc[nH+]c2)C[C@H]2CC=CCC2)coc2ccc(Cl)cc12 ZINC000036740216 558801552 /nfs/dbraw/zinc/80/15/52/558801552.db2.gz VGHVKCYAPNNSQC-SFHVURJKSA-N 2 2 411.933 4.892 40 0 HJABLP O=c1c(C[N@@H+](CCCn2cc[nH+]c2)C[C@H]2CC=CCC2)coc2ccc(Cl)cc12 ZINC000036740216 558801553 /nfs/dbraw/zinc/80/15/53/558801553.db2.gz VGHVKCYAPNNSQC-SFHVURJKSA-N 2 2 411.933 4.892 40 0 HJABLP COc1cc2c(cc1C[N@@H+]1CCC[C@@H]1c1cc(Nc3cnccn3)cc(C)[nH+]1)CCC2 ZINC000072372635 558960310 /nfs/dbraw/zinc/96/03/10/558960310.db2.gz FWHNUIHPXDVLFJ-HSZRJFAPSA-N 2 2 415.541 4.758 40 0 HJABLP COc1cc2c(cc1C[N@H+]1CCC[C@@H]1c1cc(Nc3cnccn3)cc(C)[nH+]1)CCC2 ZINC000072372635 558960312 /nfs/dbraw/zinc/96/03/12/558960312.db2.gz FWHNUIHPXDVLFJ-HSZRJFAPSA-N 2 2 415.541 4.758 40 0 HJABLP Cc1[nH+]ccn1-c1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)cc1 ZINC000043277848 527367853 /nfs/dbraw/zinc/36/78/53/527367853.db2.gz PNADAFLDYLIQFD-UHFFFAOYSA-N 3 2 403.505 4.609 40 0 HJABLP Cc1[nH+]ccn1-c1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)cc1 ZINC000043277848 527367860 /nfs/dbraw/zinc/36/78/60/527367860.db2.gz PNADAFLDYLIQFD-UHFFFAOYSA-N 3 2 403.505 4.609 40 0 HJABLP Cc1[nH+]ccn1-c1ccc(C[N@H+](CCCn2ccnc2)Cc2ccccc2F)cc1 ZINC000043277848 527367866 /nfs/dbraw/zinc/36/78/66/527367866.db2.gz PNADAFLDYLIQFD-UHFFFAOYSA-N 2 2 403.505 4.609 40 0 HJABLP Cc1[nH+]ccn1-c1ccc(C[N@@H+](CCCn2ccnc2)Cc2ccccc2F)cc1 ZINC000043277848 527367870 /nfs/dbraw/zinc/36/78/70/527367870.db2.gz PNADAFLDYLIQFD-UHFFFAOYSA-N 2 2 403.505 4.609 40 0 HJABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2cc3ccccc3nc2N(C)C)s1 ZINC000012147031 558338088 /nfs/dbraw/zinc/33/80/88/558338088.db2.gz ZANJUKLUWMTOOC-UHFFFAOYSA-N 2 2 419.598 4.960 40 0 HJABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2cc3ccccc3nc2N(C)C)s1 ZINC000012147031 558338090 /nfs/dbraw/zinc/33/80/90/558338090.db2.gz ZANJUKLUWMTOOC-UHFFFAOYSA-N 2 2 419.598 4.960 40 0 HJABLP CC1(C)CC([N@H+](Cc2cccn2-c2cccnc2)Cc2ccccn2)CC(C)(C)[NH2+]1 ZINC000036740504 558801740 /nfs/dbraw/zinc/80/17/40/558801740.db2.gz DZKAYINVHYAILC-UHFFFAOYSA-N 2 2 403.574 4.579 40 0 HJABLP CC1(C)CC([N@@H+](Cc2cccn2-c2cccnc2)Cc2ccccn2)CC(C)(C)[NH2+]1 ZINC000036740504 558801742 /nfs/dbraw/zinc/80/17/42/558801742.db2.gz DZKAYINVHYAILC-UHFFFAOYSA-N 2 2 403.574 4.579 40 0 HJABLP Cc1ccc[nH+]c1Nc1ccc([C@@H]2C[N@H+](Cc3cccc4ncccc34)CCO2)nc1 ZINC000257256716 568792135 /nfs/dbraw/zinc/79/21/35/568792135.db2.gz KMODGUWFAXWQNU-DEOSSOPVSA-N 2 2 411.509 4.650 40 0 HJABLP Cc1ccc[nH+]c1Nc1ccc([C@@H]2C[N@@H+](Cc3cccc4ncccc34)CCO2)nc1 ZINC000257256716 568792136 /nfs/dbraw/zinc/79/21/36/568792136.db2.gz KMODGUWFAXWQNU-DEOSSOPVSA-N 2 2 411.509 4.650 40 0 HJABLP c1coc(C[N@@H+]2CC[C@@]3(c4ccccc4)CCc4[nH+]cc(-c5ccncc5)n4C[C@@H]23)c1 ZINC000306141509 568903132 /nfs/dbraw/zinc/90/31/32/568903132.db2.gz VYQVBDIBROBISY-AOYPEHQESA-N 2 2 410.521 4.697 40 0 HJABLP c1coc(C[N@H+]2CC[C@@]3(c4ccccc4)CCc4[nH+]cc(-c5ccncc5)n4C[C@@H]23)c1 ZINC000306141509 568903133 /nfs/dbraw/zinc/90/31/33/568903133.db2.gz VYQVBDIBROBISY-AOYPEHQESA-N 2 2 410.521 4.697 40 0 HJABLP CC1=C[C@@H](C[NH2+]CCc2c[nH]c[nH+]2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 ZINC000035442640 291274492 /nfs/dbraw/zinc/27/44/92/291274492.db2.gz WVMFSTKXCILBBH-FUDKSRODSA-N 2 2 419.573 4.689 40 0 biogenic,in-vitro HJABLP CC1=C[C@@H](C[NH2+]CCc2c[nH+]c[nH]2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 ZINC000035442640 291274497 /nfs/dbraw/zinc/27/44/97/291274497.db2.gz WVMFSTKXCILBBH-FUDKSRODSA-N 2 2 419.573 4.689 40 0 biogenic,in-vitro HJABLP Cc1ccc(-n2cccc2C[N@H+](CCCn2cc[nH+]c2)Cc2cccc(F)c2)nc1 ZINC000043277732 525912231 /nfs/dbraw/zinc/91/22/31/525912231.db2.gz ZNUSOWPNOKWGGO-UHFFFAOYSA-N 2 2 403.505 4.609 40 0 HJABLP Cc1ccc(-n2cccc2C[N@@H+](CCCn2cc[nH+]c2)Cc2cccc(F)c2)nc1 ZINC000043277732 525912244 /nfs/dbraw/zinc/91/22/44/525912244.db2.gz ZNUSOWPNOKWGGO-UHFFFAOYSA-N 2 2 403.505 4.609 40 0 HJABLP COc1ccc2nc(C[N@H+](Cc3ccncc3)C3CC(C)(C)[NH2+]C(C)(C)C3)ccc2c1 ZINC000036740559 558801893 /nfs/dbraw/zinc/80/18/93/558801893.db2.gz FVTNPUGAEMJXCZ-UHFFFAOYSA-N 2 2 418.585 4.950 40 0 HJABLP COc1ccc2nc(C[N@@H+](Cc3ccncc3)C3CC(C)(C)[NH2+]C(C)(C)C3)ccc2c1 ZINC000036740559 558801896 /nfs/dbraw/zinc/80/18/96/558801896.db2.gz FVTNPUGAEMJXCZ-UHFFFAOYSA-N 2 2 418.585 4.950 40 0 HJABLP Cc1cc(Nc2cnccn2)cc([C@H]2CCC[N@@H+]2Cc2ccc3c(c2)CC(C)(C)O3)[nH+]1 ZINC000072372695 558960615 /nfs/dbraw/zinc/96/06/15/558960615.db2.gz MFIXDYRVMWKUJR-JOCHJYFZSA-N 2 2 415.541 4.974 40 0 HJABLP Cc1cc(Nc2cnccn2)cc([C@H]2CCC[N@H+]2Cc2ccc3c(c2)CC(C)(C)O3)[nH+]1 ZINC000072372695 558960617 /nfs/dbraw/zinc/96/06/17/558960617.db2.gz MFIXDYRVMWKUJR-JOCHJYFZSA-N 2 2 415.541 4.974 40 0 HJABLP CCn1cc(C[N@@H+]2CC[C@H](c3cc(Nc4nc(C)c(C)s4)cc(C)[nH+]3)C2)c(C)n1 ZINC000257258781 568792489 /nfs/dbraw/zinc/79/24/89/568792489.db2.gz KVMNTDDNIHGAED-SFHVURJKSA-N 2 2 410.591 4.721 40 0 HJABLP CCn1cc(C[N@H+]2CC[C@H](c3cc(Nc4nc(C)c(C)s4)cc(C)[nH+]3)C2)c(C)n1 ZINC000257258781 568792490 /nfs/dbraw/zinc/79/24/90/568792490.db2.gz KVMNTDDNIHGAED-SFHVURJKSA-N 2 2 410.591 4.721 40 0 HJABLP Cc1cccc(Nc2cc(C)[nH+]c(C3CCN(C(=O)CC4(O)CCCCC4)CC3)c2)[nH+]1 ZINC000257302336 568804949 /nfs/dbraw/zinc/80/49/49/568804949.db2.gz SCNJMPSUMSACLQ-UHFFFAOYSA-N 2 2 422.573 4.628 40 0 HJABLP COc1nc2cc(C)ccc2cc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccc(C)o1 ZINC000036740277 558801601 /nfs/dbraw/zinc/80/16/01/558801601.db2.gz FFBKOOWJEDKXEV-UHFFFAOYSA-N 2 2 404.514 4.742 40 0 HJABLP COc1nc2cc(C)ccc2cc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccc(C)o1 ZINC000036740277 558801603 /nfs/dbraw/zinc/80/16/03/558801603.db2.gz FFBKOOWJEDKXEV-UHFFFAOYSA-N 2 2 404.514 4.742 40 0 HJABLP CCOc1ccc(C[N@@H+]2CCC[C@@H]2c2ccc(Nc3cccc(C)[nH+]3)cn2)cc1CO ZINC000072353204 558949896 /nfs/dbraw/zinc/94/98/96/558949896.db2.gz SBXGEVZEQWFCDI-HSZRJFAPSA-N 2 2 418.541 4.757 40 0 HJABLP CCOc1ccc(C[N@H+]2CCC[C@@H]2c2ccc(Nc3cccc(C)[nH+]3)cn2)cc1CO ZINC000072353204 558949898 /nfs/dbraw/zinc/94/98/98/558949898.db2.gz SBXGEVZEQWFCDI-HSZRJFAPSA-N 2 2 418.541 4.757 40 0 HJABLP COc1cccc(C(=O)N2CCC[C@H](c3cc(Nc4[nH+]cccc4C)cc(C)[nH+]3)C2)c1 ZINC000072374826 558962636 /nfs/dbraw/zinc/96/26/36/558962636.db2.gz DMDHBJCZIGMUAD-FQEVSTJZSA-N 2 2 416.525 4.865 40 0 HJABLP Cc1cc(Nc2[nH+]cccc2C)cc([C@H]2CCCN(C(=O)/C=C/c3ccco3)C2)[nH+]1 ZINC000585292698 559124329 /nfs/dbraw/zinc/12/43/29/559124329.db2.gz RCGKQJAKJCJVPP-YXBWYFRISA-N 2 2 402.498 4.849 40 0 HJABLP Cc1cc(Nc2[nH+]cccc2C)cc([C@@H]2CCCN(C(=O)/C=C/c3cccnc3)C2)[nH+]1 ZINC000585292764 559124425 /nfs/dbraw/zinc/12/44/25/559124425.db2.gz NRNVFIYGRCXLFM-LCCNJJIFSA-N 2 2 413.525 4.651 40 0 HJABLP C[N@H+](Cc1ccccc1)[C@H]1CC[C@H]([NH+](Cc2ccccc2)Cc2ccccc2)[C@H]1O ZINC000257211100 568779450 /nfs/dbraw/zinc/77/94/50/568779450.db2.gz BXMQXSOIRFRAAB-QKDODKLFSA-N 2 2 400.566 4.713 40 0 HJABLP C[N@@H+](Cc1ccccc1)[C@H]1CC[C@H]([NH+](Cc2ccccc2)Cc2ccccc2)[C@H]1O ZINC000257211100 568779452 /nfs/dbraw/zinc/77/94/52/568779452.db2.gz BXMQXSOIRFRAAB-QKDODKLFSA-N 2 2 400.566 4.713 40 0 HJABLP Cc1cc(C)c(-n2cccn2)c(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c1 ZINC000043277856 524210904 /nfs/dbraw/zinc/21/09/04/524210904.db2.gz BATDHCVGCCUCSN-UHFFFAOYSA-N 2 2 417.532 4.917 40 0 HJABLP Cc1cc(C)c(-n2cccn2)c(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c1 ZINC000043277856 524210910 /nfs/dbraw/zinc/21/09/10/524210910.db2.gz BATDHCVGCCUCSN-UHFFFAOYSA-N 2 2 417.532 4.917 40 0 HJABLP O=C(C[NH+]1CCCCC1)c1ccc(-c2ccc(C(=O)C[NH+]3CCCCC3)cc2)cc1 ZINC000001699484 557281485 /nfs/dbraw/zinc/28/14/85/557281485.db2.gz HEEMERDFOBAECZ-UHFFFAOYSA-N 2 2 404.554 4.691 40 0 HJABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1cn(C)c2ccc(F)cc12 ZINC000036740345 558801562 /nfs/dbraw/zinc/80/15/62/558801562.db2.gz PMIZRVWBDCIXCV-UHFFFAOYSA-N 2 2 406.505 4.615 40 0 HJABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1cn(C)c2ccc(F)cc12 ZINC000036740345 558801563 /nfs/dbraw/zinc/80/15/63/558801563.db2.gz PMIZRVWBDCIXCV-UHFFFAOYSA-N 2 2 406.505 4.615 40 0 HJABLP CN(C)c1nc2ccccc2cc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccccc1F ZINC000036740374 558801630 /nfs/dbraw/zinc/80/16/30/558801630.db2.gz KHUPFEZBUOZCNP-UHFFFAOYSA-N 2 2 417.532 4.729 40 0 HJABLP CN(C)c1nc2ccccc2cc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccccc1F ZINC000036740374 558801632 /nfs/dbraw/zinc/80/16/32/558801632.db2.gz KHUPFEZBUOZCNP-UHFFFAOYSA-N 2 2 417.532 4.729 40 0 HJABLP CC(=O)n1cc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccc(C)s2)c2ccccc21 ZINC000036740417 558801690 /nfs/dbraw/zinc/80/16/90/558801690.db2.gz BLZIFHBEPZKZHK-UHFFFAOYSA-N 2 2 406.555 4.960 40 0 HJABLP CC(=O)n1cc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc(C)s2)c2ccccc21 ZINC000036740417 558801691 /nfs/dbraw/zinc/80/16/91/558801691.db2.gz BLZIFHBEPZKZHK-UHFFFAOYSA-N 2 2 406.555 4.960 40 0 HJABLP C[N@H+](Cc1ccccc1)[C@H]1CC[C@H]([NH+](Cc2ccccc2)Cc2cccc(F)c2)[C@H]1O ZINC000585263543 559111974 /nfs/dbraw/zinc/11/19/74/559111974.db2.gz BFOREAIUEJOGJZ-QKDODKLFSA-N 2 2 418.556 4.852 40 0 HJABLP C[N@@H+](Cc1ccccc1)[C@H]1CC[C@H]([NH+](Cc2ccccc2)Cc2cccc(F)c2)[C@H]1O ZINC000585263543 559111975 /nfs/dbraw/zinc/11/19/75/559111975.db2.gz BFOREAIUEJOGJZ-QKDODKLFSA-N 2 2 418.556 4.852 40 0 HJABLP C[NH+](Cc1ccccc1)[C@H]1CC[C@H]([N@H+](Cc2ccccc2)Cc2cccc(F)c2)[C@H]1O ZINC000585263543 559111976 /nfs/dbraw/zinc/11/19/76/559111976.db2.gz BFOREAIUEJOGJZ-QKDODKLFSA-N 2 2 418.556 4.852 40 0 HJABLP C[NH+](Cc1ccccc1)[C@H]1CC[C@H]([N@@H+](Cc2ccccc2)Cc2cccc(F)c2)[C@H]1O ZINC000585263543 559111978 /nfs/dbraw/zinc/11/19/78/559111978.db2.gz BFOREAIUEJOGJZ-QKDODKLFSA-N 2 2 418.556 4.852 40 0 HJABLP c1coc(C[N@@H+]2CC[C@@]3(c4ccccc4)CCc4[nH+]cc(-c5ccncc5)n4C[C@H]23)c1 ZINC000306141510 568902940 /nfs/dbraw/zinc/90/29/40/568902940.db2.gz VYQVBDIBROBISY-AZGAKELHSA-N 2 2 410.521 4.697 40 0 HJABLP c1coc(C[N@H+]2CC[C@@]3(c4ccccc4)CCc4[nH+]cc(-c5ccncc5)n4C[C@H]23)c1 ZINC000306141510 568902941 /nfs/dbraw/zinc/90/29/41/568902941.db2.gz VYQVBDIBROBISY-AZGAKELHSA-N 2 2 410.521 4.697 40 0 HJABLP Cc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]CC[NH+](C)C)C=C3C)o2)cc1 ZINC000030883086 291274483 /nfs/dbraw/zinc/27/44/83/291274483.db2.gz QNBPFBGPBLHOBB-VABKMULXSA-N 2 2 410.606 4.593 40 0 biogenic,in-vitro HJABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2cc(C)n(-c3cccnc3)c2C)o1 ZINC000043277755 524405017 /nfs/dbraw/zinc/40/50/17/524405017.db2.gz WBJQVXULJROJCD-UHFFFAOYSA-N 2 2 403.530 4.680 40 0 HJABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2cc(C)n(-c3cccnc3)c2C)o1 ZINC000043277755 524405029 /nfs/dbraw/zinc/40/50/29/524405029.db2.gz WBJQVXULJROJCD-UHFFFAOYSA-N 2 2 403.530 4.680 40 0 HJABLP Cc1ccnc(-n2cccc2C[N@H+](CCCn2cc[nH+]c2)Cc2ccc(F)cc2)c1 ZINC000036740145 558801671 /nfs/dbraw/zinc/80/16/71/558801671.db2.gz NTZNPTXVYBXAHG-UHFFFAOYSA-N 2 2 403.505 4.609 40 0 HJABLP Cc1ccnc(-n2cccc2C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc(F)cc2)c1 ZINC000036740145 558801673 /nfs/dbraw/zinc/80/16/73/558801673.db2.gz NTZNPTXVYBXAHG-UHFFFAOYSA-N 2 2 403.505 4.609 40 0 HJABLP Cc1[nH+]c2ccccc2n1Cc1cc(N[C@@H](C)c2ccc(OC(C)C)cc2)nc(N)[nH+]1 ZINC000072373259 558961041 /nfs/dbraw/zinc/96/10/41/558961041.db2.gz RQECUMUOJCDELF-INIZCTEOSA-N 2 2 416.529 4.726 40 0 HJABLP CC1(C)CC([N@H+](Cc2cnn(-c3ccccc3)c2)Cc2ccccn2)CC(C)(C)[NH2+]1 ZINC000036740517 558801877 /nfs/dbraw/zinc/80/18/77/558801877.db2.gz BJBKCQSRDNHMLO-UHFFFAOYSA-N 2 2 403.574 4.579 40 0 HJABLP CC1(C)CC([N@@H+](Cc2cnn(-c3ccccc3)c2)Cc2ccccn2)CC(C)(C)[NH2+]1 ZINC000036740517 558801879 /nfs/dbraw/zinc/80/18/79/558801879.db2.gz BJBKCQSRDNHMLO-UHFFFAOYSA-N 2 2 403.574 4.579 40 0 HJABLP COc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccc3cc(F)ccc3n2)cc1 ZINC000019554735 558917663 /nfs/dbraw/zinc/91/76/63/558917663.db2.gz MIQJMMWMLKDXPQ-UHFFFAOYSA-N 2 2 404.489 4.672 40 0 HJABLP COc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc3cc(F)ccc3n2)cc1 ZINC000019554735 558917665 /nfs/dbraw/zinc/91/76/65/558917665.db2.gz MIQJMMWMLKDXPQ-UHFFFAOYSA-N 2 2 404.489 4.672 40 0 HJABLP Cc1cc(Nc2[nH+]cccc2C)cc([C@H]2CCCN(C(=O)/C=C/c3cccnc3)C2)[nH+]1 ZINC000585292763 559124418 /nfs/dbraw/zinc/12/44/18/559124418.db2.gz NRNVFIYGRCXLFM-GLCJEOIMSA-N 2 2 413.525 4.651 40 0 HJABLP CCn1cc(C[N@@H+]2CC[C@@H](c3cc(Nc4nc(C)c(C)s4)cc(C)[nH+]3)C2)c(C)n1 ZINC000257258780 568792430 /nfs/dbraw/zinc/79/24/30/568792430.db2.gz KVMNTDDNIHGAED-GOSISDBHSA-N 2 2 410.591 4.721 40 0 HJABLP CCn1cc(C[N@H+]2CC[C@@H](c3cc(Nc4nc(C)c(C)s4)cc(C)[nH+]3)C2)c(C)n1 ZINC000257258780 568792431 /nfs/dbraw/zinc/79/24/31/568792431.db2.gz KVMNTDDNIHGAED-GOSISDBHSA-N 2 2 410.591 4.721 40 0 HJABLP Cc1cccc(-n2cccc2C[N@H+](CCCn2cc[nH+]c2)Cc2cccc(F)c2)n1 ZINC000043277730 524144101 /nfs/dbraw/zinc/14/41/01/524144101.db2.gz CVMMTRJPDXJNAM-UHFFFAOYSA-N 2 2 403.505 4.609 40 0 HJABLP Cc1cccc(-n2cccc2C[N@@H+](CCCn2cc[nH+]c2)Cc2cccc(F)c2)n1 ZINC000043277730 524144113 /nfs/dbraw/zinc/14/41/13/524144113.db2.gz CVMMTRJPDXJNAM-UHFFFAOYSA-N 2 2 403.505 4.609 40 0 HJABLP COc1cc2cc[nH+]c(CCCc3[nH+]ccc4cc(OC)c(OC)cc43)c2cc1OC ZINC000013283718 558529168 /nfs/dbraw/zinc/52/91/68/558529168.db2.gz PINOXMHMQPLDSD-UHFFFAOYSA-N 2 2 418.493 4.993 40 0 HJABLP CC1(C)CC([N@H+](Cc2cccn2-c2cc[nH+]cc2)Cc2ccccn2)CC(C)(C)[NH2+]1 ZINC000036740507 558801855 /nfs/dbraw/zinc/80/18/55/558801855.db2.gz ZLOISVZIXVGMLE-UHFFFAOYSA-N 3 2 403.574 4.579 40 0 HJABLP CC1(C)CC([N@@H+](Cc2cccn2-c2cc[nH+]cc2)Cc2ccccn2)CC(C)(C)[NH2+]1 ZINC000036740507 558801857 /nfs/dbraw/zinc/80/18/57/558801857.db2.gz ZLOISVZIXVGMLE-UHFFFAOYSA-N 3 2 403.574 4.579 40 0 HJABLP O=C(Nc1ccc(CC[NH+]2CCCCCC2)cc1)c1cccc(Cn2cc[nH+]c2)c1 ZINC000019293293 558864946 /nfs/dbraw/zinc/86/49/46/558864946.db2.gz QWJFIKNIPIVCHJ-UHFFFAOYSA-N 2 2 402.542 4.602 40 0 HJABLP CCOc1ccc(C[N@@H+]2CCC[C@H]2c2ccc(Nc3cccc(C)[nH+]3)cn2)cc1CO ZINC000072353205 558950005 /nfs/dbraw/zinc/95/00/05/558950005.db2.gz SBXGEVZEQWFCDI-QHCPKHFHSA-N 2 2 418.541 4.757 40 0 HJABLP CCOc1ccc(C[N@H+]2CCC[C@H]2c2ccc(Nc3cccc(C)[nH+]3)cn2)cc1CO ZINC000072353205 558950008 /nfs/dbraw/zinc/95/00/08/558950008.db2.gz SBXGEVZEQWFCDI-QHCPKHFHSA-N 2 2 418.541 4.757 40 0 HJABLP Cc1cc(C)c(-n2cccn2)c(C[N@H+](CCCn2cc[nH+]c2)Cc2ccc(F)cc2)c1 ZINC000043277685 524211262 /nfs/dbraw/zinc/21/12/62/524211262.db2.gz HWYCLVLJWIXDTD-UHFFFAOYSA-N 2 2 417.532 4.917 40 0 HJABLP Cc1cc(C)c(-n2cccn2)c(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc(F)cc2)c1 ZINC000043277685 524211271 /nfs/dbraw/zinc/21/12/71/524211271.db2.gz HWYCLVLJWIXDTD-UHFFFAOYSA-N 2 2 417.532 4.917 40 0 HJABLP COc1ccc2nc(C[N@H+](CCCn3cc[nH+]c3)Cc3cccc(F)c3)ccc2c1 ZINC000043277710 525665375 /nfs/dbraw/zinc/66/53/75/525665375.db2.gz PPYROLHYEYAUCV-UHFFFAOYSA-N 2 2 404.489 4.672 40 0 HJABLP COc1ccc2nc(C[N@@H+](CCCn3cc[nH+]c3)Cc3cccc(F)c3)ccc2c1 ZINC000043277710 525665386 /nfs/dbraw/zinc/66/53/86/525665386.db2.gz PPYROLHYEYAUCV-UHFFFAOYSA-N 2 2 404.489 4.672 40 0 HJABLP Cc1cc(Nc2cnccn2)cc([C@@H]2CCC[N@H+](Cc3cccc4ncccc34)C2)[nH+]1 ZINC000072375035 558963443 /nfs/dbraw/zinc/96/34/43/558963443.db2.gz TWURQWOAKXHDGB-HXUWFJFHSA-N 2 2 410.525 4.851 40 0 HJABLP Cc1cc(Nc2cnccn2)cc([C@@H]2CCC[N@@H+](Cc3cccc4ncccc34)C2)[nH+]1 ZINC000072375035 558963445 /nfs/dbraw/zinc/96/34/45/558963445.db2.gz TWURQWOAKXHDGB-HXUWFJFHSA-N 2 2 410.525 4.851 40 0 HJABLP Cc1cccc2[nH+]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]C4CC[NH+](C)CC4)C=C3C)[nH]c21 ZINC000072320975 560077212 /nfs/dbraw/zinc/07/72/12/560077212.db2.gz YAXATQPBJPKCKR-FUDKSRODSA-N 3 2 408.634 4.952 40 0 biogenic,in-vitro HJABLP Cc1cccnc1-n1cccc1C[N@H+](CCCn1cc[nH+]c1)Cc1cccc(F)c1 ZINC000043277715 525475690 /nfs/dbraw/zinc/47/56/90/525475690.db2.gz YLAWITFRQWWNTG-UHFFFAOYSA-N 2 2 403.505 4.609 40 0 HJABLP Cc1cccnc1-n1cccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1cccc(F)c1 ZINC000043277715 525475696 /nfs/dbraw/zinc/47/56/96/525475696.db2.gz YLAWITFRQWWNTG-UHFFFAOYSA-N 2 2 403.505 4.609 40 0 HJABLP O=C(C[NH+]1CCCCC1)c1ccc2oc3ccc(C(=O)C[NH+]4CCCCC4)cc3c2c1 ZINC000003650441 557496716 /nfs/dbraw/zinc/49/67/16/557496716.db2.gz KDZZFEURDNNBAZ-UHFFFAOYSA-N 2 2 418.537 4.923 40 0 HJABLP CCCc1ccc(OCc2ccccc2)c(C[N@H+](C)[C@@H]2CC[C@@H](n3cc[nH+]c3)[C@@H]2O)c1 ZINC000257228059 568784407 /nfs/dbraw/zinc/78/44/07/568784407.db2.gz FSCYEYSNFBWVSK-DGWZTRNLSA-N 2 2 419.569 4.611 40 0 HJABLP CCCc1ccc(OCc2ccccc2)c(C[N@@H+](C)[C@@H]2CC[C@@H](n3cc[nH+]c3)[C@@H]2O)c1 ZINC000257228059 568784408 /nfs/dbraw/zinc/78/44/08/568784408.db2.gz FSCYEYSNFBWVSK-DGWZTRNLSA-N 2 2 419.569 4.611 40 0 HJABLP Cc1cccc(Nc2ccc([C@H]3C[N@H+](Cc4cccc5ncccc45)CCO3)nc2)[nH+]1 ZINC000257248612 568789956 /nfs/dbraw/zinc/78/99/56/568789956.db2.gz JELDBVKAXOMFQW-XMMPIXPASA-N 2 2 411.509 4.650 40 0 HJABLP Cc1cccc(Nc2ccc([C@H]3C[N@@H+](Cc4cccc5ncccc45)CCO3)nc2)[nH+]1 ZINC000257248612 568789958 /nfs/dbraw/zinc/78/99/58/568789958.db2.gz JELDBVKAXOMFQW-XMMPIXPASA-N 2 2 411.509 4.650 40 0 HJABLP CC[NH+](CC)CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1 ZINC000006869538 557727644 /nfs/dbraw/zinc/72/76/44/557727644.db2.gz CWTKFSWPOMNFJZ-UHFFFAOYSA-N 2 2 415.541 4.850 40 0 HJABLP Cc1cc(Nc2cnccn2)cc([C@H]2CCC[N@H+](Cc3cccc4ncccc34)C2)[nH+]1 ZINC000072375036 558963304 /nfs/dbraw/zinc/96/33/04/558963304.db2.gz TWURQWOAKXHDGB-FQEVSTJZSA-N 2 2 410.525 4.851 40 0 HJABLP Cc1cc(Nc2cnccn2)cc([C@H]2CCC[N@@H+](Cc3cccc4ncccc34)C2)[nH+]1 ZINC000072375036 558963307 /nfs/dbraw/zinc/96/33/07/558963307.db2.gz TWURQWOAKXHDGB-FQEVSTJZSA-N 2 2 410.525 4.851 40 0 HJABLP Cc1cc(Nc2[nH+]cccc2C)cc([C@@H]2CCCN(C(=O)CC3(O)CCCCC3)C2)[nH+]1 ZINC000072375009 558963379 /nfs/dbraw/zinc/96/33/79/558963379.db2.gz WHOBCLKMHDAZDB-HXUWFJFHSA-N 2 2 422.573 4.628 40 0 HJABLP CCn1ncc(C[N@@H+]2CCC[C@@H](c3cc(Nc4[nH+]cccc4C)cc(C)[nH+]3)C2)c1C ZINC000072374960 558963407 /nfs/dbraw/zinc/96/34/07/558963407.db2.gz JNLSJIFELVHCRY-HXUWFJFHSA-N 3 2 404.562 4.741 40 0 HJABLP CCn1ncc(C[N@H+]2CCC[C@@H](c3cc(Nc4[nH+]cccc4C)cc(C)[nH+]3)C2)c1C ZINC000072374960 558963409 /nfs/dbraw/zinc/96/34/09/558963409.db2.gz JNLSJIFELVHCRY-HXUWFJFHSA-N 3 2 404.562 4.741 40 0 HJABLP Cc1cccc(Nc2ccc([C@@H]3C[N@H+](Cc4cccc5ncccc45)CCO3)nc2)[nH+]1 ZINC000257248611 568789932 /nfs/dbraw/zinc/78/99/32/568789932.db2.gz JELDBVKAXOMFQW-DEOSSOPVSA-N 2 2 411.509 4.650 40 0 HJABLP Cc1cccc(Nc2ccc([C@@H]3C[N@@H+](Cc4cccc5ncccc45)CCO3)nc2)[nH+]1 ZINC000257248611 568789934 /nfs/dbraw/zinc/78/99/34/568789934.db2.gz JELDBVKAXOMFQW-DEOSSOPVSA-N 2 2 411.509 4.650 40 0 HJABLP CCn1c(C[N@@H+]2CC[C@H](c3cc(Nc4nccs4)cc(C)[nH+]3)C2)nc2ccccc21 ZINC000257287097 568800755 /nfs/dbraw/zinc/80/07/55/568800755.db2.gz POMXOROOVIRAGU-KRWDZBQOSA-N 2 2 418.570 4.949 40 0 HJABLP CCn1c(C[N@H+]2CC[C@H](c3cc(Nc4nccs4)cc(C)[nH+]3)C2)nc2ccccc21 ZINC000257287097 568800757 /nfs/dbraw/zinc/80/07/57/568800757.db2.gz POMXOROOVIRAGU-KRWDZBQOSA-N 2 2 418.570 4.949 40 0 HJABLP O=C(NCC1CCC(c2[nH]c3ccccc3[nH+]2)CC1)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000038671613 571060603 /nfs/dbraw/zinc/06/06/03/571060603.db2.gz KHZCCYIODPZDAC-UHFFFAOYSA-N 2 2 413.525 4.512 40 0 HJABLP OC(CNc1cc[nH+]c2cc(Cl)ccc12)CNc1cc[nH+]c2cc(Cl)ccc12 ZINC000001686975 557280811 /nfs/dbraw/zinc/28/08/11/557280811.db2.gz ALJKMVZFTOFZCQ-UHFFFAOYSA-N 2 2 413.308 4.975 40 0 HJABLP C[NH+](C)CCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000008373840 557784195 /nfs/dbraw/zinc/78/41/95/557784195.db2.gz YTPQICLZIZNZST-UHFFFAOYSA-N 2 2 411.771 4.723 40 0 HJABLP CN(C)c1cc([C@@H]2CCC[N@H+](Cc3ccccc3OCc3ccccn3)C2)cc[nH+]1 ZINC000257233004 568785550 /nfs/dbraw/zinc/78/55/50/568785550.db2.gz GNIFMUBSJALMLF-OAQYLSRUSA-N 2 2 402.542 4.501 40 0 HJABLP CN(C)c1cc([C@@H]2CCC[N@@H+](Cc3ccccc3OCc3ccccn3)C2)cc[nH+]1 ZINC000257233004 568785553 /nfs/dbraw/zinc/78/55/53/568785553.db2.gz GNIFMUBSJALMLF-OAQYLSRUSA-N 2 2 402.542 4.501 40 0 HJABLP C[NH+](C)CCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000008373847 557784258 /nfs/dbraw/zinc/78/42/58/557784258.db2.gz NBVXOJFPNZILNH-UHFFFAOYSA-N 2 2 411.771 4.723 40 0 HJABLP Cc1cc(Nc2cnccn2)cc([C@@H]2CCC[N@@H+]2Cc2ccc3c(c2)CC(C)(C)O3)[nH+]1 ZINC000072372694 558960635 /nfs/dbraw/zinc/96/06/35/558960635.db2.gz MFIXDYRVMWKUJR-QFIPXVFZSA-N 2 2 415.541 4.974 40 0 HJABLP Cc1cc(Nc2cnccn2)cc([C@@H]2CCC[N@H+]2Cc2ccc3c(c2)CC(C)(C)O3)[nH+]1 ZINC000072372694 558960639 /nfs/dbraw/zinc/96/06/39/558960639.db2.gz MFIXDYRVMWKUJR-QFIPXVFZSA-N 2 2 415.541 4.974 40 0 HJABLP Cc1cc(-c2ccc(N)[nH+]c2)cc(C2CC[NH+](Cc3ccnc4ccccc34)CC2)n1 ZINC000019692188 558961880 /nfs/dbraw/zinc/96/18/80/558961880.db2.gz IQWBIJYGCFGIPW-UHFFFAOYSA-N 2 2 409.537 4.962 40 0 HJABLP CC1CC[NH+](CC(C)(C)C[N@H+](Cc2ccncc2)Cc2ccc3c(c2)OCO3)CC1 ZINC000013989791 560831493 /nfs/dbraw/zinc/83/14/93/560831493.db2.gz IUDOXABSRWPNEK-UHFFFAOYSA-N 2 2 409.574 4.571 40 0 HJABLP CC1CC[NH+](CC(C)(C)C[N@@H+](Cc2ccncc2)Cc2ccc3c(c2)OCO3)CC1 ZINC000013989791 560831494 /nfs/dbraw/zinc/83/14/94/560831494.db2.gz IUDOXABSRWPNEK-UHFFFAOYSA-N 2 2 409.574 4.571 40 0 HJABLP COc1cc(C[N@H+](Cc2ccc(C)o2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc(OC)c1O ZINC000013992744 560831608 /nfs/dbraw/zinc/83/16/08/560831608.db2.gz PEEXMIWUNFXIGA-UHFFFAOYSA-N 2 2 416.562 4.622 40 0 HJABLP COc1cc(C[N@@H+](Cc2ccc(C)o2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc(OC)c1O ZINC000013992744 560831610 /nfs/dbraw/zinc/83/16/10/560831610.db2.gz PEEXMIWUNFXIGA-UHFFFAOYSA-N 2 2 416.562 4.622 40 0 HJABLP Cc1nc(Nc2cc(C)[nH+]c([C@@H]3CCC[N@@H+](Cc4cnn(C)c4C)C3)c2)sc1C ZINC000257303615 568805473 /nfs/dbraw/zinc/80/54/73/568805473.db2.gz SHYFAIWMPJRYPW-GOSISDBHSA-N 2 2 410.591 4.628 40 0 HJABLP Cc1nc(Nc2cc(C)[nH+]c([C@@H]3CCC[N@H+](Cc4cnn(C)c4C)C3)c2)sc1C ZINC000257303615 568805475 /nfs/dbraw/zinc/80/54/75/568805475.db2.gz SHYFAIWMPJRYPW-GOSISDBHSA-N 2 2 410.591 4.628 40 0 HJABLP