smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)c1n[nH]cc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccccc1Cl ZINC000036740308 205021332 /nfs/dbraw/zinc/02/13/32/205021332.db2.gz KHLZGILNSQZKHK-UHFFFAOYSA-N 2 2 385.943 4.650 40 0 GJABLP CC(C)(C)c1n[nH]cc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccccc1Cl ZINC000036740308 205021335 /nfs/dbraw/zinc/02/13/35/205021335.db2.gz KHLZGILNSQZKHK-UHFFFAOYSA-N 2 2 385.943 4.650 40 0 GJABLP CC1(C)CC([N@H+](Cc2ccccn2)Cc2ccc3ccccc3n2)CC(C)(C)[NH2+]1 ZINC000036740503 205021730 /nfs/dbraw/zinc/02/17/30/205021730.db2.gz BEPJXXILXDVVEG-UHFFFAOYSA-N 2 2 388.559 4.941 40 0 GJABLP CC1(C)CC([N@@H+](Cc2ccccn2)Cc2ccc3ccccc3n2)CC(C)(C)[NH2+]1 ZINC000036740503 205021733 /nfs/dbraw/zinc/02/17/33/205021733.db2.gz BEPJXXILXDVVEG-UHFFFAOYSA-N 2 2 388.559 4.941 40 0 GJABLP C[NH+](C)CC[C@@H](c1ccccc1)n1c[nH+]cc1-c1cnn(C2CCCCC2)c1 ZINC000019719957 210288976 /nfs/dbraw/zinc/28/89/76/210288976.db2.gz IDYNXOPLWQKJNK-QFIPXVFZSA-N 2 2 377.536 4.793 40 0 GJABLP Cc1ccc2occ(C[N@H+](CCCn3cc[nH+]c3)C[C@@H]3CC=CCC3)c(=O)c2c1 ZINC000019219769 524099721 /nfs/dbraw/zinc/09/97/21/524099721.db2.gz KAMYGRNFWDDCEJ-HXUWFJFHSA-N 2 2 391.515 4.547 40 0 GJABLP Cc1ccc2occ(C[N@@H+](CCCn3cc[nH+]c3)C[C@@H]3CC=CCC3)c(=O)c2c1 ZINC000019219769 524099723 /nfs/dbraw/zinc/09/97/23/524099723.db2.gz KAMYGRNFWDDCEJ-HXUWFJFHSA-N 2 2 391.515 4.547 40 0 GJABLP CC1=C[C@@H](C[NH2+]C2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1[nH]c2ccc(F)cc2[nH+]1 ZINC000072320871 560077901 /nfs/dbraw/zinc/07/79/01/560077901.db2.gz YFRUYZUHWJOFME-WFXMLNOXSA-N 2 2 399.554 4.868 40 0 biogenic,in-vitro GJABLP Cc1cc2[nH]c(C3CC[NH+](CC(=O)Nc4cccc(Cl)c4)CC3)[nH+]c2cc1C ZINC000004966435 570420130 /nfs/dbraw/zinc/42/01/30/570420130.db2.gz LSLSUQXJGGKBGR-UHFFFAOYSA-N 2 2 396.922 4.651 40 0 GJABLP CC1(C)CC([N@H+](Cc2ccccn2)Cc2ccnc3ccccc23)CC(C)(C)[NH2+]1 ZINC000057810497 570703755 /nfs/dbraw/zinc/70/37/55/570703755.db2.gz ZCTGOXSXSMKVRU-UHFFFAOYSA-N 2 2 388.559 4.941 40 0 GJABLP CC1(C)CC([N@@H+](Cc2ccccn2)Cc2ccnc3ccccc23)CC(C)(C)[NH2+]1 ZINC000057810497 570703758 /nfs/dbraw/zinc/70/37/58/570703758.db2.gz ZCTGOXSXSMKVRU-UHFFFAOYSA-N 2 2 388.559 4.941 40 0 GJABLP Fc1ccc2nc(C[N@H+](CCCn3cc[nH+]c3)Cc3ccccc3F)ccc2c1 ZINC000019348699 210243656 /nfs/dbraw/zinc/24/36/56/210243656.db2.gz MYSMPHUFMDCRIN-UHFFFAOYSA-N 2 2 392.453 4.802 40 0 GJABLP Fc1ccc2nc(C[N@@H+](CCCn3cc[nH+]c3)Cc3ccccc3F)ccc2c1 ZINC000019348699 210243659 /nfs/dbraw/zinc/24/36/59/210243659.db2.gz MYSMPHUFMDCRIN-UHFFFAOYSA-N 2 2 392.453 4.802 40 0 GJABLP CC(C)c1[nH+]ccn1-c1cccc([C@@H]2CCC[N@H+](Cc3ccc(F)cc3)C2)n1 ZINC000072379079 211108021 /nfs/dbraw/zinc/10/80/21/211108021.db2.gz MZYSYGWIESMKIX-LJQANCHMSA-N 2 2 378.495 4.909 40 0 GJABLP CC(C)c1[nH+]ccn1-c1cccc([C@@H]2CCC[N@@H+](Cc3ccc(F)cc3)C2)n1 ZINC000072379079 211108025 /nfs/dbraw/zinc/10/80/25/211108025.db2.gz MZYSYGWIESMKIX-LJQANCHMSA-N 2 2 378.495 4.909 40 0 GJABLP C[NH+](C)CCCNc1nc(Nc2ccc(F)cc2F)cc(-c2ccccc2)[nH+]1 ZINC000243445739 524057584 /nfs/dbraw/zinc/05/75/84/524057584.db2.gz NELVZAREUPGLQT-UHFFFAOYSA-N 2 2 383.446 4.529 40 0 GJABLP Cc1cccc(C)c1Nc1cc(-c2ccccc2)[nH+]c(NCCC[NH+](C)C)n1 ZINC000242806959 570456630 /nfs/dbraw/zinc/45/66/30/570456630.db2.gz FHEUYOPZWYJGCI-UHFFFAOYSA-N 2 2 375.520 4.868 40 0 GJABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccc2ccccc2n1 ZINC000036740338 570568911 /nfs/dbraw/zinc/56/89/11/570568911.db2.gz MOEHXZGWIHEJRR-UHFFFAOYSA-N 2 2 386.499 4.532 40 0 GJABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccc2ccccc2n1 ZINC000036740338 570568917 /nfs/dbraw/zinc/56/89/17/570568917.db2.gz MOEHXZGWIHEJRR-UHFFFAOYSA-N 2 2 386.499 4.532 40 0 GJABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2cccn2-c2ccccc2F)o1 ZINC000043277765 205083532 /nfs/dbraw/zinc/08/35/32/205083532.db2.gz HXAQIFKFGNBISD-UHFFFAOYSA-N 2 2 392.478 4.807 40 0 GJABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2cccn2-c2ccccc2F)o1 ZINC000043277765 205083535 /nfs/dbraw/zinc/08/35/35/205083535.db2.gz HXAQIFKFGNBISD-UHFFFAOYSA-N 2 2 392.478 4.807 40 0 GJABLP Cc1cc(Nc2cnccn2)cc([C@@H]2CCC[N@@H+]2Cc2ccc3ncccc3c2)[nH+]1 ZINC000072372576 211102455 /nfs/dbraw/zinc/10/24/55/211102455.db2.gz WKGRCOREEGVOIB-QHCPKHFHSA-N 2 2 396.498 4.809 40 0 GJABLP Cc1cc(Nc2cnccn2)cc([C@@H]2CCC[N@H+]2Cc2ccc3ncccc3c2)[nH+]1 ZINC000072372576 211102458 /nfs/dbraw/zinc/10/24/58/211102458.db2.gz WKGRCOREEGVOIB-QHCPKHFHSA-N 2 2 396.498 4.809 40 0 GJABLP Cc1nn(C(C)C)c(C)c1C[N@H+](CCCn1cc[nH+]c1)Cc1cccc(F)c1 ZINC000043277731 570626366 /nfs/dbraw/zinc/62/63/66/570626366.db2.gz SQXWPVHHXXOTAP-UHFFFAOYSA-N 2 2 383.515 4.509 40 0 GJABLP Cc1nn(C(C)C)c(C)c1C[N@@H+](CCCn1cc[nH+]c1)Cc1cccc(F)c1 ZINC000043277731 570626372 /nfs/dbraw/zinc/62/63/72/570626372.db2.gz SQXWPVHHXXOTAP-UHFFFAOYSA-N 2 2 383.515 4.509 40 0 GJABLP COc1cccc(C[NH2+]CCC[NH+](C)C)c1OCc1ccc(Cl)cc1Cl ZINC000008373899 204274866 /nfs/dbraw/zinc/27/48/66/204274866.db2.gz DBLMBFIMLWDLAY-UHFFFAOYSA-N 2 2 397.346 4.622 40 0 GJABLP CC1=C[C@@H](C[NH2+]C2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1[nH+]c2ccccc2n1C ZINC000072320885 205031039 /nfs/dbraw/zinc/03/10/39/205031039.db2.gz NSEXHWYBMBDYDO-ONTIZHBOSA-N 2 2 395.591 4.739 40 0 biogenic,in-vitro GJABLP Cc1nc2sccn2c1C[N@H+](CCCn1cc[nH+]c1)Cc1ccccc1Cl ZINC000043277786 205082929 /nfs/dbraw/zinc/08/29/29/205082929.db2.gz NOSPBVPEYXNNSK-UHFFFAOYSA-N 2 2 399.951 4.647 40 0 GJABLP Cc1nc2sccn2c1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccccc1Cl ZINC000043277786 205082935 /nfs/dbraw/zinc/08/29/35/205082935.db2.gz NOSPBVPEYXNNSK-UHFFFAOYSA-N 2 2 399.951 4.647 40 0 GJABLP COc1ccc(C[N@@H+]2CCC[C@H]2c2cccc(-n3cc[nH+]c3C(C)C)n2)cc1 ZINC000072379117 211108101 /nfs/dbraw/zinc/10/81/01/211108101.db2.gz NVAGRUPUFGKYMU-NRFANRHFSA-N 2 2 376.504 4.736 40 0 GJABLP COc1ccc(C[N@H+]2CCC[C@H]2c2cccc(-n3cc[nH+]c3C(C)C)n2)cc1 ZINC000072379117 211108103 /nfs/dbraw/zinc/10/81/03/211108103.db2.gz NVAGRUPUFGKYMU-NRFANRHFSA-N 2 2 376.504 4.736 40 0 GJABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2cccn2-c2cccc(F)c2)o1 ZINC000043277774 570626838 /nfs/dbraw/zinc/62/68/38/570626838.db2.gz RDMWJYMFDPTZEM-UHFFFAOYSA-N 2 2 392.478 4.807 40 0 GJABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2cccn2-c2cccc(F)c2)o1 ZINC000043277774 570626844 /nfs/dbraw/zinc/62/68/44/570626844.db2.gz RDMWJYMFDPTZEM-UHFFFAOYSA-N 2 2 392.478 4.807 40 0 GJABLP Cc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1c[nH]nc1-c1ccccc1 ZINC000036740161 205021477 /nfs/dbraw/zinc/02/14/77/205021477.db2.gz NNTSSOPOLXZFAI-UHFFFAOYSA-N 2 2 385.515 4.674 40 0 GJABLP Cc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1c[nH]nc1-c1ccccc1 ZINC000036740161 205021479 /nfs/dbraw/zinc/02/14/79/205021479.db2.gz NNTSSOPOLXZFAI-UHFFFAOYSA-N 2 2 385.515 4.674 40 0 GJABLP C[NH+](C)Cc1cc(C[C@@H]2C[C@H]([NH+](Cc3ccco3)Cc3ccco3)C2(C)C)no1 ZINC000072320752 205031165 /nfs/dbraw/zinc/03/11/65/205031165.db2.gz RLXZISMMKNIUJK-VGSWGCGISA-N 2 2 397.519 4.582 40 0 biogenic,in-vitro GJABLP Cc1cc2[nH]c(C3CC[NH+](CC(=O)Nc4ccccc4Cl)CC3)[nH+]c2cc1C ZINC000035291739 570460551 /nfs/dbraw/zinc/46/05/51/570460551.db2.gz WUYLINWPKCEKNE-UHFFFAOYSA-N 2 2 396.922 4.651 40 0 GJABLP CC(C)c1[nH+]ccn1-c1cncc([C@@H]2CCC[N@H+](CCCc3ccccc3)C2)n1 ZINC000072355476 205331735 /nfs/dbraw/zinc/33/17/35/205331735.db2.gz UCEIBXLXBUTULG-OAQYLSRUSA-N 2 2 389.547 4.598 40 0 GJABLP CC(C)c1[nH+]ccn1-c1cncc([C@@H]2CCC[N@@H+](CCCc3ccccc3)C2)n1 ZINC000072355476 205331739 /nfs/dbraw/zinc/33/17/39/205331739.db2.gz UCEIBXLXBUTULG-OAQYLSRUSA-N 2 2 389.547 4.598 40 0 GJABLP Cc1cc(Nc2[nH+]cccc2C)cc([C@@H]2CCCN(C(=O)C3CCCC3)C2)[nH+]1 ZINC000072374919 211106539 /nfs/dbraw/zinc/10/65/39/211106539.db2.gz KQERNYXALLNMQR-LJQANCHMSA-N 2 2 378.520 4.733 40 0 GJABLP Cc1cc(Nc2[nH+]cccc2C)cc([C@H]2CCCN(C(=O)C3CCCC3)C2)[nH+]1 ZINC000072374920 211104821 /nfs/dbraw/zinc/10/48/21/211104821.db2.gz KQERNYXALLNMQR-IBGZPJMESA-N 2 2 378.520 4.733 40 0 GJABLP CCn1ncc(C[N@H+](Cc2ccccc2F)C2CC(C)(C)[NH2+]C(C)(C)C2)c1C ZINC000013992606 570868894 /nfs/dbraw/zinc/86/88/94/570868894.db2.gz VDHNHNOXIXXQCC-UHFFFAOYSA-N 2 2 386.559 4.662 40 0 GJABLP CCn1ncc(C[N@@H+](Cc2ccccc2F)C2CC(C)(C)[NH2+]C(C)(C)C2)c1C ZINC000013992606 570868897 /nfs/dbraw/zinc/86/88/97/570868897.db2.gz VDHNHNOXIXXQCC-UHFFFAOYSA-N 2 2 386.559 4.662 40 0 GJABLP CC[NH+](CC)CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccccc1 ZINC000006869547 204217660 /nfs/dbraw/zinc/21/76/60/204217660.db2.gz MQXWCOJGAJTMKR-UHFFFAOYSA-N 2 2 385.515 4.841 40 0 GJABLP CC(C)c1[nH+]ccn1-c1nccnc1[C@@H]1CCC[N@H+](CCCc2ccccc2)C1 ZINC000072350653 211096535 /nfs/dbraw/zinc/09/65/35/211096535.db2.gz NMUKASUATLUVPG-OAQYLSRUSA-N 2 2 389.547 4.598 40 0 GJABLP CC(C)c1[nH+]ccn1-c1nccnc1[C@@H]1CCC[N@@H+](CCCc2ccccc2)C1 ZINC000072350653 211096538 /nfs/dbraw/zinc/09/65/38/211096538.db2.gz NMUKASUATLUVPG-OAQYLSRUSA-N 2 2 389.547 4.598 40 0 GJABLP CC1(C)CC([NH2+]CC(=O)N2c3ccccc3C=Cc3ccccc32)CC(C)(C)[NH2+]1 ZINC000004644964 570389032 /nfs/dbraw/zinc/38/90/32/570389032.db2.gz HDNMHQRKVIYXHH-UHFFFAOYSA-N 2 2 389.543 4.734 40 0 GJABLP Cc1cccc(C)c1NC(=O)C[NH+]1CCC(c2[nH]c3cc(C)c(C)cc3[nH+]2)CC1 ZINC000035291741 570460798 /nfs/dbraw/zinc/46/07/98/570460798.db2.gz WWEIYAOYROFTBU-UHFFFAOYSA-N 2 2 390.531 4.615 40 0 GJABLP CC1(C)CC([N@H+](Cc2ccc3ncccc3c2)Cc2ccccn2)CC(C)(C)[NH2+]1 ZINC000036740494 570569528 /nfs/dbraw/zinc/56/95/28/570569528.db2.gz IETOAALUHMDABT-UHFFFAOYSA-N 2 2 388.559 4.941 40 0 GJABLP CC1(C)CC([N@@H+](Cc2ccc3ncccc3c2)Cc2ccccn2)CC(C)(C)[NH2+]1 ZINC000036740494 570569530 /nfs/dbraw/zinc/56/95/30/570569530.db2.gz IETOAALUHMDABT-UHFFFAOYSA-N 2 2 388.559 4.941 40 0 GJABLP C=Cn1ncc(C[N@@H+](Cc2ccccc2OC)C2CC(C)(C)[NH2+]C(C)(C)C2)c1C ZINC000012186576 204380247 /nfs/dbraw/zinc/38/02/47/204380247.db2.gz MFZZYKYSMDQHLM-UHFFFAOYSA-N 2 2 396.579 4.612 40 0 GJABLP C=Cn1ncc(C[N@H+](Cc2ccccc2OC)C2CC(C)(C)[NH2+]C(C)(C)C2)c1C ZINC000012186576 204380251 /nfs/dbraw/zinc/38/02/51/204380251.db2.gz MFZZYKYSMDQHLM-UHFFFAOYSA-N 2 2 396.579 4.612 40 0 GJABLP Cc1cc(Nc2cnccn2)cc([C@H]2CCC[N@@H+]2Cc2ccc3ncccc3c2)[nH+]1 ZINC000072372577 205337289 /nfs/dbraw/zinc/33/72/89/205337289.db2.gz WKGRCOREEGVOIB-HSZRJFAPSA-N 2 2 396.498 4.809 40 0 GJABLP Cc1cc(Nc2cnccn2)cc([C@H]2CCC[N@H+]2Cc2ccc3ncccc3c2)[nH+]1 ZINC000072372577 205337292 /nfs/dbraw/zinc/33/72/92/205337292.db2.gz WKGRCOREEGVOIB-HSZRJFAPSA-N 2 2 396.498 4.809 40 0 GJABLP CC(C)c1[nH+]ccn1-c1cncc([C@@H]2CCC[N@@H+]2CCCc2ccccc2)n1 ZINC000072378680 205339978 /nfs/dbraw/zinc/33/99/78/205339978.db2.gz DPKIEXXQRFZKAB-NRFANRHFSA-N 2 2 375.520 4.555 40 0 GJABLP CC(C)c1[nH+]ccn1-c1cncc([C@@H]2CCC[N@H+]2CCCc2ccccc2)n1 ZINC000072378680 205339982 /nfs/dbraw/zinc/33/99/82/205339982.db2.gz DPKIEXXQRFZKAB-NRFANRHFSA-N 2 2 375.520 4.555 40 0 GJABLP Fc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1c[nH]nc1-c1cccs1 ZINC000013991322 570869026 /nfs/dbraw/zinc/86/90/26/570869026.db2.gz VJHFMEYGOPPEBQ-UHFFFAOYSA-N 2 2 395.507 4.566 40 0 GJABLP Fc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1c[nH]nc1-c1cccs1 ZINC000013991322 570869028 /nfs/dbraw/zinc/86/90/28/570869028.db2.gz VJHFMEYGOPPEBQ-UHFFFAOYSA-N 2 2 395.507 4.566 40 0 GJABLP Cc1[nH+]ccn1Cc1cccc(C(=O)Nc2ccc(-n3cc[nH+]c3C(C)C)cc2)c1 ZINC000019288218 570970649 /nfs/dbraw/zinc/97/06/49/570970649.db2.gz YUCBOPVPHMOGNI-UHFFFAOYSA-N 2 2 399.498 4.801 40 0 GJABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccc(-n3cccn3)cc2)s1 ZINC000019217153 210231282 /nfs/dbraw/zinc/23/12/82/210231282.db2.gz KSXOGGLCWYQAKY-UHFFFAOYSA-N 2 2 391.544 4.531 40 0 GJABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc(-n3cccn3)cc2)s1 ZINC000019217153 210231287 /nfs/dbraw/zinc/23/12/87/210231287.db2.gz KSXOGGLCWYQAKY-UHFFFAOYSA-N 2 2 391.544 4.531 40 0 GJABLP C[NH+](C)CC(C[NH+](C)C)C(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1 ZINC000001607908 209333583 /nfs/dbraw/zinc/33/35/83/209333583.db2.gz SPVVRWWJROBYGB-UHFFFAOYSA-N 2 2 395.330 4.708 40 0 GJABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccnc2ccccc12 ZINC000036740340 205021635 /nfs/dbraw/zinc/02/16/35/205021635.db2.gz PLZVWFTWHXNZOW-UHFFFAOYSA-N 2 2 386.499 4.532 40 0 GJABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccnc2ccccc12 ZINC000036740340 205021639 /nfs/dbraw/zinc/02/16/39/205021639.db2.gz PLZVWFTWHXNZOW-UHFFFAOYSA-N 2 2 386.499 4.532 40 0 GJABLP Cc1cc(Nc2cc(-c3ccccc3)[nH+]c(NCCC[NH+](C)C)n2)ccc1Cl ZINC000328972629 570210131 /nfs/dbraw/zinc/21/01/31/570210131.db2.gz DWDFJKPUIPXUAG-UHFFFAOYSA-N 2 2 395.938 4.635 40 0 GJABLP C[NH+](C)CCCNc1nc(Nc2cccc(Cl)c2)cc(-c2ccccc2)[nH+]1 ZINC000243425967 570457720 /nfs/dbraw/zinc/45/77/20/570457720.db2.gz MWJOWTIUDHWERW-UHFFFAOYSA-N 2 2 381.911 4.904 40 0 GJABLP C[NH+](C)CCCNc1nc(Nc2ccc(Cl)cc2)cc(-c2ccccc2)[nH+]1 ZINC000244185714 570458364 /nfs/dbraw/zinc/45/83/64/570458364.db2.gz VLRGZBSYOFGHBD-UHFFFAOYSA-N 2 2 381.911 4.904 40 0 GJABLP COc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c(C)c1C ZINC000043277851 570627090 /nfs/dbraw/zinc/62/70/90/570627090.db2.gz QOIQEWWWSSAGGN-UHFFFAOYSA-N 2 2 381.495 4.740 40 0 GJABLP COc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c(C)c1C ZINC000043277851 570627092 /nfs/dbraw/zinc/62/70/92/570627092.db2.gz QOIQEWWWSSAGGN-UHFFFAOYSA-N 2 2 381.495 4.740 40 0 GJABLP Cc1cc(-c2ccc(N)[nH+]c2)cc([C@@H]2CCC[N@@H+]2Cc2ccnc3ccccc23)n1 ZINC000019691037 571029243 /nfs/dbraw/zinc/02/92/43/571029243.db2.gz JCEPYWVKCAIMCG-DEOSSOPVSA-N 2 2 395.510 4.920 40 0 GJABLP Cc1cc(-c2ccc(N)[nH+]c2)cc([C@@H]2CCC[N@H+]2Cc2ccnc3ccccc23)n1 ZINC000019691037 571029245 /nfs/dbraw/zinc/02/92/45/571029245.db2.gz JCEPYWVKCAIMCG-DEOSSOPVSA-N 2 2 395.510 4.920 40 0 GJABLP c1coc(C[NH2+][C@@H]2CC3(CC[NH+](Cc4ccco4)CC3)Oc3ccccc32)c1 ZINC000096242823 205547986 /nfs/dbraw/zinc/54/79/86/205547986.db2.gz AQGGQVJZOPFASF-OAQYLSRUSA-N 2 2 378.472 4.521 40 0 GJABLP CC(C)c1[nH+]ccn1-c1cncc([C@H]2CCC[N@H+](CCCc3ccccc3)C2)n1 ZINC000072355477 211098781 /nfs/dbraw/zinc/09/87/81/211098781.db2.gz UCEIBXLXBUTULG-NRFANRHFSA-N 2 2 389.547 4.598 40 0 GJABLP CC(C)c1[nH+]ccn1-c1cncc([C@H]2CCC[N@@H+](CCCc3ccccc3)C2)n1 ZINC000072355477 211098787 /nfs/dbraw/zinc/09/87/87/211098787.db2.gz UCEIBXLXBUTULG-NRFANRHFSA-N 2 2 389.547 4.598 40 0 GJABLP C[NH+](C)CC[C@H](c1ccccc1)n1c[nH+]cc1-c1cnn(C2CCCCC2)c1 ZINC000019719958 210288410 /nfs/dbraw/zinc/28/84/10/210288410.db2.gz IDYNXOPLWQKJNK-JOCHJYFZSA-N 2 2 377.536 4.793 40 0 GJABLP CCOc1ccc(Nc2cc(-c3ccccc3)[nH+]c(NCCC[NH+](C)C)n2)cc1 ZINC000242462499 570456871 /nfs/dbraw/zinc/45/68/71/570456871.db2.gz BREBNFOIJKIFSW-UHFFFAOYSA-N 2 2 391.519 4.650 40 0 GJABLP COc1cc(C)c(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)cc1C ZINC000036740379 570568711 /nfs/dbraw/zinc/56/87/11/570568711.db2.gz FNHCNRYAWCNYHY-UHFFFAOYSA-N 2 2 381.495 4.740 40 0 GJABLP COc1cc(C)c(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)cc1C ZINC000036740379 570568715 /nfs/dbraw/zinc/56/87/15/570568715.db2.gz FNHCNRYAWCNYHY-UHFFFAOYSA-N 2 2 381.495 4.740 40 0 GJABLP CC[N@H+](Cc1ccccc1)C1CC[NH+](Cc2cc3cc(OC)ccc3[nH]2)CC1 ZINC000019526648 210256481 /nfs/dbraw/zinc/25/64/81/210256481.db2.gz VCHZJGCOPGQPBB-UHFFFAOYSA-N 2 2 377.532 4.663 40 0 GJABLP CC[N@@H+](Cc1ccccc1)C1CC[NH+](Cc2cc3cc(OC)ccc3[nH]2)CC1 ZINC000019526648 210256484 /nfs/dbraw/zinc/25/64/84/210256484.db2.gz VCHZJGCOPGQPBB-UHFFFAOYSA-N 2 2 377.532 4.663 40 0 GJABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1cccc2cccnc21 ZINC000043277800 205084135 /nfs/dbraw/zinc/08/41/35/205084135.db2.gz AYCUBGDKPDSQFQ-UHFFFAOYSA-N 2 2 386.499 4.532 40 0 GJABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1cccc2cccnc21 ZINC000043277800 205084139 /nfs/dbraw/zinc/08/41/39/205084139.db2.gz AYCUBGDKPDSQFQ-UHFFFAOYSA-N 2 2 386.499 4.532 40 0 GJABLP CC(C)c1[nH+]ccn1-c1nccnc1[C@H]1CCC[N@H+](CCCc2ccccc2)C1 ZINC000072350654 205332392 /nfs/dbraw/zinc/33/23/92/205332392.db2.gz NMUKASUATLUVPG-NRFANRHFSA-N 2 2 389.547 4.598 40 0 GJABLP CC(C)c1[nH+]ccn1-c1nccnc1[C@H]1CCC[N@@H+](CCCc2ccccc2)C1 ZINC000072350654 205332396 /nfs/dbraw/zinc/33/23/96/205332396.db2.gz NMUKASUATLUVPG-NRFANRHFSA-N 2 2 389.547 4.598 40 0 GJABLP COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]CC4CC4)C=C3C)[nH+]c2c1 ZINC000077262162 560046688 /nfs/dbraw/zinc/04/66/88/560046688.db2.gz QHMAEEPXIOPHFY-ZJOUEHCJSA-N 2 2 381.564 4.968 40 0 biogenic,in-vitro GJABLP C=Cn1ncc(C[N@@H+](Cc2ccc(OC)cc2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1C ZINC000013992592 570869006 /nfs/dbraw/zinc/86/90/06/570869006.db2.gz KEDZLOMELBDCBY-UHFFFAOYSA-N 2 2 396.579 4.612 40 0 GJABLP C=Cn1ncc(C[N@H+](Cc2ccc(OC)cc2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1C ZINC000013992592 570869008 /nfs/dbraw/zinc/86/90/08/570869008.db2.gz KEDZLOMELBDCBY-UHFFFAOYSA-N 2 2 396.579 4.612 40 0 GJABLP O=C(Nc1ccccc1C[NH+]1CCCCCC1)c1ccccc1Cn1cc[nH+]c1 ZINC000019349807 210243711 /nfs/dbraw/zinc/24/37/11/210243711.db2.gz QZXSPAZPWJETEL-UHFFFAOYSA-N 2 2 388.515 4.560 40 0 GJABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccc3ncccc3c2)s1 ZINC000043277873 570626868 /nfs/dbraw/zinc/62/68/68/570626868.db2.gz ZICZQMXNQXRUEP-UHFFFAOYSA-N 2 2 376.529 4.894 40 0 GJABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc3ncccc3c2)s1 ZINC000043277873 570626870 /nfs/dbraw/zinc/62/68/70/570626870.db2.gz ZICZQMXNQXRUEP-UHFFFAOYSA-N 2 2 376.529 4.894 40 0 GJABLP C[NH+](C)CCCNc1nc(Nc2ccc(F)c(F)c2)cc(-c2ccccc2)[nH+]1 ZINC000244273740 570458377 /nfs/dbraw/zinc/45/83/77/570458377.db2.gz WPYARGIWCPKYDD-UHFFFAOYSA-N 2 2 383.446 4.529 40 0 GJABLP Cc1ccc2occ(C[N@H+](CCCn3cc[nH+]c3)C[C@H]3CC=CCC3)c(=O)c2c1 ZINC000019219767 524098046 /nfs/dbraw/zinc/09/80/46/524098046.db2.gz KAMYGRNFWDDCEJ-FQEVSTJZSA-N 2 2 391.515 4.547 40 0 GJABLP Cc1ccc2occ(C[N@@H+](CCCn3cc[nH+]c3)C[C@H]3CC=CCC3)c(=O)c2c1 ZINC000019219767 524098051 /nfs/dbraw/zinc/09/80/51/524098051.db2.gz KAMYGRNFWDDCEJ-FQEVSTJZSA-N 2 2 391.515 4.547 40 0 GJABLP COc1ccc2c(C[N@H+](CCCn3cc[nH+]c3)Cc3ccc(C)s3)c[nH]c2c1 ZINC000036740414 570568952 /nfs/dbraw/zinc/56/89/52/570568952.db2.gz QXJBMRLNNMBVEA-UHFFFAOYSA-N 2 2 394.544 4.835 40 0 GJABLP COc1ccc2c(C[N@@H+](CCCn3cc[nH+]c3)Cc3ccc(C)s3)c[nH]c2c1 ZINC000036740414 570568958 /nfs/dbraw/zinc/56/89/58/570568958.db2.gz QXJBMRLNNMBVEA-UHFFFAOYSA-N 2 2 394.544 4.835 40 0 GJABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)CC2=Cc3ccccc3OC2)s1 ZINC000019217147 570961823 /nfs/dbraw/zinc/96/18/23/570961823.db2.gz LHWYIXNQVOAGNH-UHFFFAOYSA-N 2 2 379.529 4.621 40 0 GJABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)CC2=Cc3ccccc3OC2)s1 ZINC000019217147 570961825 /nfs/dbraw/zinc/96/18/25/570961825.db2.gz LHWYIXNQVOAGNH-UHFFFAOYSA-N 2 2 379.529 4.621 40 0 GJABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2N2CCCCC2)o1 ZINC000036740287 570568640 /nfs/dbraw/zinc/56/86/40/570568640.db2.gz IRAFUZYGOLSGSK-UHFFFAOYSA-N 2 2 392.547 4.867 40 0 GJABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2N2CCCCC2)o1 ZINC000036740287 570568641 /nfs/dbraw/zinc/56/86/41/570568641.db2.gz IRAFUZYGOLSGSK-UHFFFAOYSA-N 2 2 392.547 4.867 40 0 GJABLP Fc1cccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2N2CCCC2)c1 ZINC000036740198 570568836 /nfs/dbraw/zinc/56/88/36/570568836.db2.gz QAOGDQMDBVJIIU-UHFFFAOYSA-N 2 2 392.522 4.715 40 0 GJABLP Fc1cccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2N2CCCC2)c1 ZINC000036740198 570568840 /nfs/dbraw/zinc/56/88/40/570568840.db2.gz QAOGDQMDBVJIIU-UHFFFAOYSA-N 2 2 392.522 4.715 40 0 GJABLP COc1cc(C)ccc1C[N@@H+]1CCC[C@H]1c1cc(Nc2cnccn2)cc(C)[nH+]1 ZINC000072372693 222242494 /nfs/dbraw/zinc/24/24/94/222242494.db2.gz NNFIVAHGTZFMEZ-NRFANRHFSA-N 2 2 389.503 4.578 40 0 GJABLP COc1cc(C)ccc1C[N@H+]1CCC[C@H]1c1cc(Nc2cnccn2)cc(C)[nH+]1 ZINC000072372693 222242497 /nfs/dbraw/zinc/24/24/97/222242497.db2.gz NNFIVAHGTZFMEZ-NRFANRHFSA-N 2 2 389.503 4.578 40 0 GJABLP CC(C)c1[nH+]ccn1-c1cccc([C@H]2CCC[N@H+](Cc3ccc(F)cc3)C2)n1 ZINC000072379080 208011013 /nfs/dbraw/zinc/01/10/13/208011013.db2.gz MZYSYGWIESMKIX-IBGZPJMESA-N 2 2 378.495 4.909 40 0 GJABLP CC(C)c1[nH+]ccn1-c1cccc([C@H]2CCC[N@@H+](Cc3ccc(F)cc3)C2)n1 ZINC000072379080 208011020 /nfs/dbraw/zinc/01/10/20/208011020.db2.gz MZYSYGWIESMKIX-IBGZPJMESA-N 2 2 378.495 4.909 40 0 GJABLP C[NH+](C)CCCNc1nc(NCc2ccccc2Cl)cc(-c2ccccc2)[nH+]1 ZINC000244422273 570458414 /nfs/dbraw/zinc/45/84/14/570458414.db2.gz YUFWIOBRQNGJBT-UHFFFAOYSA-N 2 2 395.938 4.773 40 0 GJABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2cccc(C(F)(F)F)c2)o1 ZINC000036740246 570568801 /nfs/dbraw/zinc/56/88/01/570568801.db2.gz XSFAZTHSUFQQHK-UHFFFAOYSA-N 2 2 377.410 4.896 40 0 GJABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2cccc(C(F)(F)F)c2)o1 ZINC000036740246 570568804 /nfs/dbraw/zinc/56/88/04/570568804.db2.gz XSFAZTHSUFQQHK-UHFFFAOYSA-N 2 2 377.410 4.896 40 0 GJABLP Fc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1cnn(C2CCCCC2)c1 ZINC000019348705 570978673 /nfs/dbraw/zinc/97/86/73/570978673.db2.gz ZZMQZDKEMSXDCT-UHFFFAOYSA-N 2 2 395.526 4.816 40 0 GJABLP Fc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1cnn(C2CCCCC2)c1 ZINC000019348705 570978679 /nfs/dbraw/zinc/97/86/79/570978679.db2.gz ZZMQZDKEMSXDCT-UHFFFAOYSA-N 2 2 395.526 4.816 40 0 GJABLP CC(=O)Nc1ccc(C[N@H+](Cc2ccc(C)o2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000019216516 207107142 /nfs/dbraw/zinc/10/71/42/207107142.db2.gz AJLXRWINPJPNEL-UHFFFAOYSA-N 2 2 397.563 4.858 40 0 GJABLP CC(=O)Nc1ccc(C[N@@H+](Cc2ccc(C)o2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000019216516 207107147 /nfs/dbraw/zinc/10/71/47/207107147.db2.gz AJLXRWINPJPNEL-UHFFFAOYSA-N 2 2 397.563 4.858 40 0 GJABLP COc1ccc2[nH]c([C@H]3CC[N@H+](Cc4ccc(C(F)(F)F)cc4)C3)[nH+]c2c1 ZINC000035446797 560079197 /nfs/dbraw/zinc/07/91/97/560079197.db2.gz WHCMSCSWOHFNTR-AWEZNQCLSA-N 2 2 375.394 4.580 40 0 biogenic,in-vitro GJABLP COc1ccc2[nH]c([C@H]3CC[N@@H+](Cc4ccc(C(F)(F)F)cc4)C3)[nH+]c2c1 ZINC000035446797 560079198 /nfs/dbraw/zinc/07/91/98/560079198.db2.gz WHCMSCSWOHFNTR-AWEZNQCLSA-N 2 2 375.394 4.580 40 0 biogenic,in-vitro GJABLP CCn1ncc(C[N@H+](Cc2ccc(F)cc2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1C ZINC000012186557 570620873 /nfs/dbraw/zinc/62/08/73/570620873.db2.gz GYZNHWKFNFHVRK-UHFFFAOYSA-N 2 2 386.559 4.662 40 0 GJABLP CCn1ncc(C[N@@H+](Cc2ccc(F)cc2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1C ZINC000012186557 570620876 /nfs/dbraw/zinc/62/08/76/570620876.db2.gz GYZNHWKFNFHVRK-UHFFFAOYSA-N 2 2 386.559 4.662 40 0 GJABLP Nc1ccc(-c2ccc(C3CC[NH+](Cc4ccnc5ccccc45)CC3)nc2)c[nH+]1 ZINC000019689076 571028744 /nfs/dbraw/zinc/02/87/44/571028744.db2.gz GGZDGLZDKCYBPS-UHFFFAOYSA-N 2 2 395.510 4.654 40 0 GJABLP C[NH+](C)CCCNc1nc(Nc2ccccc2Cl)cc(-c2ccccc2)[nH+]1 ZINC000242553578 570456759 /nfs/dbraw/zinc/45/67/59/570456759.db2.gz CCJLSHTXDRHGIY-UHFFFAOYSA-N 2 2 381.911 4.904 40 0 GJABLP Cc1ccc(C)c(Nc2cc(-c3ccccc3)[nH+]c(NCCC[NH+](C)C)n2)c1 ZINC000243163093 570457122 /nfs/dbraw/zinc/45/71/22/570457122.db2.gz JQMOODRTSNGCLL-UHFFFAOYSA-N 2 2 375.520 4.868 40 0 GJABLP C[NH+](C)CCCNc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)[nH+]1 ZINC000243265324 570457402 /nfs/dbraw/zinc/45/74/02/570457402.db2.gz KVLXPHSNVHTNEU-UHFFFAOYSA-N 2 2 395.938 4.773 40 0 GJABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc3c(c2)C[C@@H](C)O3)s1 ZINC000036740435 570568393 /nfs/dbraw/zinc/56/83/93/570568393.db2.gz FYSAMFPDTHJFEK-QGZVFWFLSA-N 2 2 381.545 4.669 40 0 GJABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccc3c(c2)C[C@@H](C)O3)s1 ZINC000036740435 570568400 /nfs/dbraw/zinc/56/84/00/570568400.db2.gz FYSAMFPDTHJFEK-QGZVFWFLSA-N 2 2 381.545 4.669 40 0 GJABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1[nH]c2ccccc2c1C ZINC000036740341 570568503 /nfs/dbraw/zinc/56/85/03/570568503.db2.gz IWHUPSAHWYWASZ-UHFFFAOYSA-N 2 2 388.515 4.774 40 0 GJABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1[nH]c2ccccc2c1C ZINC000036740341 570568506 /nfs/dbraw/zinc/56/85/06/570568506.db2.gz IWHUPSAHWYWASZ-UHFFFAOYSA-N 2 2 388.515 4.774 40 0 GJABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc3c(c2)C[C@H](C)O3)s1 ZINC000036740434 570568622 /nfs/dbraw/zinc/56/86/22/570568622.db2.gz FYSAMFPDTHJFEK-KRWDZBQOSA-N 2 2 381.545 4.669 40 0 GJABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccc3c(c2)C[C@H](C)O3)s1 ZINC000036740434 570568623 /nfs/dbraw/zinc/56/86/23/570568623.db2.gz FYSAMFPDTHJFEK-KRWDZBQOSA-N 2 2 381.545 4.669 40 0 GJABLP CC1(C)CC([N@H+](Cc2ccncc2)Cc2ccc3ccccc3n2)CC(C)(C)[NH2+]1 ZINC000036740558 570569514 /nfs/dbraw/zinc/56/95/14/570569514.db2.gz AEGPUDFWBRJRDR-UHFFFAOYSA-N 2 2 388.559 4.941 40 0 GJABLP CC1(C)CC([N@@H+](Cc2ccncc2)Cc2ccc3ccccc3n2)CC(C)(C)[NH2+]1 ZINC000036740558 570569516 /nfs/dbraw/zinc/56/95/16/570569516.db2.gz AEGPUDFWBRJRDR-UHFFFAOYSA-N 2 2 388.559 4.941 40 0 GJABLP COc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2cccc3cccnc32)cc1 ZINC000019554738 571002968 /nfs/dbraw/zinc/00/29/68/571002968.db2.gz BUROUBKPNQZVSK-UHFFFAOYSA-N 2 2 386.499 4.532 40 0 GJABLP COc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2cccc3cccnc32)cc1 ZINC000019554738 571002971 /nfs/dbraw/zinc/00/29/71/571002971.db2.gz BUROUBKPNQZVSK-UHFFFAOYSA-N 2 2 386.499 4.532 40 0 GJABLP COc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccc(C)s2)c(C)c1C ZINC000043277886 570626889 /nfs/dbraw/zinc/62/68/89/570626889.db2.gz QBRMUFWHIBZCCG-UHFFFAOYSA-N 2 2 383.561 4.971 40 0 GJABLP COc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc(C)s2)c(C)c1C ZINC000043277886 570626891 /nfs/dbraw/zinc/62/68/91/570626891.db2.gz QBRMUFWHIBZCCG-UHFFFAOYSA-N 2 2 383.561 4.971 40 0 GJABLP CC(C)c1[nH+]ccn1-c1cncc([C@H]2CCC[N@@H+]2CCCc2ccccc2)n1 ZINC000072378681 208010429 /nfs/dbraw/zinc/01/04/29/208010429.db2.gz DPKIEXXQRFZKAB-OAQYLSRUSA-N 2 2 375.520 4.555 40 0 GJABLP CC(C)c1[nH+]ccn1-c1cncc([C@H]2CCC[N@H+]2CCCc2ccccc2)n1 ZINC000072378681 208010437 /nfs/dbraw/zinc/01/04/37/208010437.db2.gz DPKIEXXQRFZKAB-OAQYLSRUSA-N 2 2 375.520 4.555 40 0 GJABLP COc1cc(C)ccc1C[N@@H+]1CCC[C@@H]1c1cc(Nc2cnccn2)cc(C)[nH+]1 ZINC000072372692 222242637 /nfs/dbraw/zinc/24/26/37/222242637.db2.gz NNFIVAHGTZFMEZ-OAQYLSRUSA-N 2 2 389.503 4.578 40 0 GJABLP COc1cc(C)ccc1C[N@H+]1CCC[C@@H]1c1cc(Nc2cnccn2)cc(C)[nH+]1 ZINC000072372692 222242642 /nfs/dbraw/zinc/24/26/42/222242642.db2.gz NNFIVAHGTZFMEZ-OAQYLSRUSA-N 2 2 389.503 4.578 40 0 GJABLP Cc1cc(C)cc(Nc2cc(-c3ccccc3)[nH+]c(NCCC[NH+](C)C)n2)c1 ZINC000243056430 570457275 /nfs/dbraw/zinc/45/72/75/570457275.db2.gz IHWLTMOQQYADDE-UHFFFAOYSA-N 2 2 375.520 4.868 40 0 GJABLP Cc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1cc2c(cc1Cl)OCO2 ZINC000043277690 570626222 /nfs/dbraw/zinc/62/62/22/570626222.db2.gz RBDQFLKQKADKAY-UHFFFAOYSA-N 2 2 397.906 4.666 40 0 GJABLP Cc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1cc2c(cc1Cl)OCO2 ZINC000043277690 570626223 /nfs/dbraw/zinc/62/62/23/570626223.db2.gz RBDQFLKQKADKAY-UHFFFAOYSA-N 2 2 397.906 4.666 40 0 GJABLP Cc1nn(C(C)C)c(C)c1C[N@H+](CCCn1cc[nH+]c1)Cc1ccccc1F ZINC000043277863 570627273 /nfs/dbraw/zinc/62/72/73/570627273.db2.gz JWKZFVTUZRPXDM-UHFFFAOYSA-N 2 2 383.515 4.509 40 0 GJABLP Cc1nn(C(C)C)c(C)c1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccccc1F ZINC000043277863 570627275 /nfs/dbraw/zinc/62/72/75/570627275.db2.gz JWKZFVTUZRPXDM-UHFFFAOYSA-N 2 2 383.515 4.509 40 0 GJABLP Cc1cc(-c2ccc(N)[nH+]c2)cc([C@H]2CCC[N@@H+]2Cc2ccnc3ccccc23)n1 ZINC000019691039 207148223 /nfs/dbraw/zinc/14/82/23/207148223.db2.gz JCEPYWVKCAIMCG-XMMPIXPASA-N 2 2 395.510 4.920 40 0 GJABLP Cc1cc(-c2ccc(N)[nH+]c2)cc([C@H]2CCC[N@H+]2Cc2ccnc3ccccc23)n1 ZINC000019691039 207148225 /nfs/dbraw/zinc/14/82/25/207148225.db2.gz JCEPYWVKCAIMCG-XMMPIXPASA-N 2 2 395.510 4.920 40 0 GJABLP c1coc(C[NH2+][C@H]2CC3(CC[NH+](Cc4ccco4)CC3)Oc3ccccc32)c1 ZINC000096242824 570223155 /nfs/dbraw/zinc/22/31/55/570223155.db2.gz AQGGQVJZOPFASF-NRFANRHFSA-N 2 2 378.472 4.521 40 0 GJABLP COc1cc2c(cc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccc(F)cc1)CCC2 ZINC000036740153 570568571 /nfs/dbraw/zinc/56/85/71/570568571.db2.gz ILORLZCNKJWTCL-UHFFFAOYSA-N 2 2 393.506 4.612 40 0 GJABLP COc1cc2c(cc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccc(F)cc1)CCC2 ZINC000036740153 570568573 /nfs/dbraw/zinc/56/85/73/570568573.db2.gz ILORLZCNKJWTCL-UHFFFAOYSA-N 2 2 393.506 4.612 40 0 GJABLP COc1ccc(C[N@@H+]2CCC[C@H](c3cccc(-n4cc[nH+]c4C(C)C)n3)C2)cc1 ZINC000072379124 222245141 /nfs/dbraw/zinc/24/51/41/222245141.db2.gz MVHIAGSPBUYBGR-FQEVSTJZSA-N 2 2 390.531 4.779 40 0 GJABLP COc1ccc(C[N@H+]2CCC[C@H](c3cccc(-n4cc[nH+]c4C(C)C)n3)C2)cc1 ZINC000072379124 222245146 /nfs/dbraw/zinc/24/51/46/222245146.db2.gz MVHIAGSPBUYBGR-FQEVSTJZSA-N 2 2 390.531 4.779 40 0 GJABLP COc1ccc(C[N@@H+]2CCC[C@@H]2c2cccc(-n3cc[nH+]c3C(C)C)n2)cc1 ZINC000072379118 222245506 /nfs/dbraw/zinc/24/55/06/222245506.db2.gz NVAGRUPUFGKYMU-OAQYLSRUSA-N 2 2 376.504 4.736 40 0 GJABLP COc1ccc(C[N@H+]2CCC[C@@H]2c2cccc(-n3cc[nH+]c3C(C)C)n2)cc1 ZINC000072379118 222245510 /nfs/dbraw/zinc/24/55/10/222245510.db2.gz NVAGRUPUFGKYMU-OAQYLSRUSA-N 2 2 376.504 4.736 40 0 GJABLP Cc1cccc(Nc2cc(-c3ccccc3)[nH+]c(NCCC[NH+](C)C)n2)c1C ZINC000243892861 570457813 /nfs/dbraw/zinc/45/78/13/570457813.db2.gz RQQCETOQUZXQCM-UHFFFAOYSA-N 2 2 375.520 4.868 40 0 GJABLP COc1ccc(C[N@@H+]2CCC[C@@H](c3cccc(-n4cc[nH+]c4C(C)C)n3)C2)cc1 ZINC000072379123 208011205 /nfs/dbraw/zinc/01/12/05/208011205.db2.gz MVHIAGSPBUYBGR-HXUWFJFHSA-N 2 2 390.531 4.779 40 0 GJABLP COc1ccc(C[N@H+]2CCC[C@@H](c3cccc(-n4cc[nH+]c4C(C)C)n3)C2)cc1 ZINC000072379123 208011212 /nfs/dbraw/zinc/01/12/12/208011212.db2.gz MVHIAGSPBUYBGR-HXUWFJFHSA-N 2 2 390.531 4.779 40 0 GJABLP CC1=C[C@@H](C[NH2+]C2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1[nH]c2ccccc2[nH+]1 ZINC000072320804 560077337 /nfs/dbraw/zinc/07/73/37/560077337.db2.gz GILBSEJPUHJENU-ZJOUEHCJSA-N 2 2 381.564 4.729 40 0 biogenic,in-vitro GJABLP CCn1nc(C)c(C[N@H+](Cc2ccc(C)o2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1C ZINC000012186656 221163572 /nfs/dbraw/zinc/16/35/72/221163572.db2.gz OAQJZZINYRYZGG-UHFFFAOYSA-N 2 2 386.584 4.733 40 0 GJABLP CCn1nc(C)c(C[N@@H+](Cc2ccc(C)o2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1C ZINC000012186656 221163574 /nfs/dbraw/zinc/16/35/74/221163574.db2.gz OAQJZZINYRYZGG-UHFFFAOYSA-N 2 2 386.584 4.733 40 0 GJABLP Cc1ccc2[nH]c(C3CC[NH+](CC(=O)Nc4cccc(Cl)c4C)CC3)[nH+]c2c1 ZINC000005626061 570449542 /nfs/dbraw/zinc/44/95/42/570449542.db2.gz UQHYMIBJUMAGLI-UHFFFAOYSA-N 2 2 396.922 4.651 40 0 GJABLP CC1=C[C@@H](C[NH2+]C2CC[NH+](C)CC2)[C@H](C(C)C)C[C@H]1Cc1[nH]c2ccccc2[nH+]1 ZINC000096296140 209014268 /nfs/dbraw/zinc/01/42/68/209014268.db2.gz LTTQDJIJRUAKOZ-ONTIZHBOSA-N 3 2 394.607 4.644 40 0 biogenic,in-vitro GJABLP COc1ccc(C[N@H+](Cc2ccncc2)CC(C)(C)C[NH+]2CCC(C)CC2)cc1 ZINC000013570250 221274381 /nfs/dbraw/zinc/27/43/81/221274381.db2.gz JQWVWCOYUMWYJH-UHFFFAOYSA-N 2 2 395.591 4.851 40 0 GJABLP COc1ccc(C[N@@H+](Cc2ccncc2)CC(C)(C)C[NH+]2CCC(C)CC2)cc1 ZINC000013570250 221274383 /nfs/dbraw/zinc/27/43/83/221274383.db2.gz JQWVWCOYUMWYJH-UHFFFAOYSA-N 2 2 395.591 4.851 40 0 GJABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccc(Cl)c(F)c1 ZINC000043277820 570627251 /nfs/dbraw/zinc/62/72/51/570627251.db2.gz XGLWNPNPOYKGAT-UHFFFAOYSA-N 2 2 387.886 4.777 40 0 GJABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccc(Cl)c(F)c1 ZINC000043277820 570627254 /nfs/dbraw/zinc/62/72/54/570627254.db2.gz XGLWNPNPOYKGAT-UHFFFAOYSA-N 2 2 387.886 4.777 40 0 GJABLP