smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](Cc1ccc(F)cc1)C[C@]1(O)CCCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000257320063 206177752 /nfs/dbraw/zinc/17/77/52/206177752.db2.gz VVEHBDKCURDSFH-NRFANRHFSA-N 2 0 377.504 2.001 40 0 GEABRP COc1ccc2c(C[N@@H+]3CCC[C@@H](c4nnc5n4CC[NH2+]CC5)C3)cn(C)c2c1 ZINC000019709297 571033600 /nfs/dbraw/zinc/03/36/00/571033600.db2.gz VYXDHFCYIITQRN-MRXNPFEDSA-N 2 0 394.523 2.304 40 0 GEABRP Cn1cccc1C[NH+]1CCC2(CC1)C[N@H+](C)C[C@@H](C(=O)NCc1ccccc1)O2 ZINC000306137411 206203326 /nfs/dbraw/zinc/20/33/26/206203326.db2.gz QVQJDIIPGYUCJX-NRFANRHFSA-N 2 0 396.535 2.007 40 0 GEABRP CC1CC[NH+](CC(=O)N2CC[C@@H](c3nn(CC[NH+](C)C)c4ncccc34)C2)CC1 ZINC000019496852 570990003 /nfs/dbraw/zinc/99/00/03/570990003.db2.gz MMGNVCDHQCMHFJ-GOSISDBHSA-N 2 0 398.555 2.041 40 0 GEABRP COc1ccc(OC)c(C[N@@H+]2CC[C@H](c3nn(CC[NH3+])c4ncccc34)C2)c1 ZINC000019551423 571000994 /nfs/dbraw/zinc/00/09/94/571000994.db2.gz LJEQIUKSHXBMGX-HNNXBMFYSA-N 2 0 381.480 2.397 40 0 GEABRP CCN1CC[C@@]2(C[N@H+](CCOC)CC23CC[NH+](Cc2ccc(C)o2)CC3)C1=O ZINC000096036425 571096641 /nfs/dbraw/zinc/09/66/41/571096641.db2.gz ZURRFXYWDINYJJ-JOCHJYFZSA-N 2 0 389.540 2.371 40 0 GEABRP C[N@H+](Cc1ccc(F)cc1)C[C@@]1(O)CCCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000257320064 206177909 /nfs/dbraw/zinc/17/79/09/206177909.db2.gz VVEHBDKCURDSFH-OAQYLSRUSA-N 2 0 377.504 2.001 40 0 GEABRP CC(C)C[N@@H+]1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC[NH+](C)C)[C@H]2CC1 ZINC000096145923 570213841 /nfs/dbraw/zinc/21/38/41/570213841.db2.gz PRFZFDHMFJGTCF-ROUUACIJSA-N 2 0 395.569 2.120 40 0 GEABRP CC1CC[NH+](CC(=O)N2CC[C@H](c3nn(CC[NH+](C)C)c4ncccc34)C2)CC1 ZINC000019496853 204645213 /nfs/dbraw/zinc/64/52/13/204645213.db2.gz MMGNVCDHQCMHFJ-SFHVURJKSA-N 2 0 398.555 2.041 40 0 GEABRP O=C1CCCN1c1ccc(C[N@H+]2CCc3nnc([C@@H]4CCCC[NH2+]4)n3CC2)cc1 ZINC000072372822 205337314 /nfs/dbraw/zinc/33/73/14/205337314.db2.gz ACMLJYFZLOKSRZ-IBGZPJMESA-N 2 0 394.523 2.278 40 0 GEABRP C[C@@H]1CCCC[N@@H+]1CC(=O)N1CC[C@H](c2nn(CC[NH+](C)C)c3ncccc23)C1 ZINC000072397285 205343353 /nfs/dbraw/zinc/34/33/53/205343353.db2.gz ZCPZZEOIBNZWNB-MSOLQXFVSA-N 2 0 398.555 2.183 40 0 GEABRP c1ccc(-c2cccc[n+]2CCCCC[n+]2cccc3c2=CN=CC=CC=3)nc1 ZINC000016953884 570935797 /nfs/dbraw/zinc/93/57/97/570935797.db2.gz VVQASNIAKVBALV-UHFFFAOYSA-N 2 0 382.511 2.353 40 0 GEABRP C[NH+](C)CCOc1ccccc1C[N@@H+]1CC[C@@H](c2nnc(-c3cnccn3)o2)C1 ZINC000019583011 571014293 /nfs/dbraw/zinc/01/42/93/571014293.db2.gz PHMSCAHQIIFZQL-QGZVFWFLSA-N 2 0 394.479 2.457 40 0 GEABRP COc1cc(C[N@@H+]2CC[C@H](c3nn(CC[NH3+])c4ncccc34)C2)cc(OC)c1 ZINC000019595076 571021009 /nfs/dbraw/zinc/02/10/09/571021009.db2.gz ONJNTSDCHVOELZ-INIZCTEOSA-N 2 0 381.480 2.397 40 0 GEABRP CCn1ccc(C(=O)N2CCC[C@@H]2c2cc(N3CC[NH+](C)CC3)cc(C)[nH+]2)n1 ZINC000019698259 571030607 /nfs/dbraw/zinc/03/06/07/571030607.db2.gz PEKJGTJVYAFYCB-HXUWFJFHSA-N 2 0 382.512 2.336 40 0 GEABRP CCn1ccc(C(=O)N2CCC[C@H]2c2cc(N3CC[NH+](C)CC3)cc(C)[nH+]2)n1 ZINC000019698260 571030656 /nfs/dbraw/zinc/03/06/56/571030656.db2.gz PEKJGTJVYAFYCB-FQEVSTJZSA-N 2 0 382.512 2.336 40 0 GEABRP CCC[N@@H+]1CCC[C@H](N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)C1 ZINC000019699947 571031064 /nfs/dbraw/zinc/03/10/64/571031064.db2.gz HWVYKHFVBSKKGX-FQEVSTJZSA-N 2 0 398.551 2.490 40 0 GEABRP C[C@H]1CCCC[N@@H+]1CC(=O)N1CC[C@H](c2nn(CC[NH+](C)C)c3ncccc23)C1 ZINC000072397286 205342894 /nfs/dbraw/zinc/34/28/94/205342894.db2.gz ZCPZZEOIBNZWNB-ROUUACIJSA-N 2 0 398.555 2.183 40 0 GEABRP C[C@]1(C(=O)NCCO)CCC[N@@H+]1Cc1cccc(OCC[NH+]2CCCCC2)c1 ZINC000585272876 570241584 /nfs/dbraw/zinc/24/15/84/570241584.db2.gz NGXUHXQUSYFBCQ-JOCHJYFZSA-N 2 0 389.540 2.014 40 0 GEABRP CCN1CC[C@]2(C[N@H+](CCOC)CC23CC[NH+](Cc2ccc(C)o2)CC3)C1=O ZINC000096036424 571096599 /nfs/dbraw/zinc/09/65/99/571096599.db2.gz ZURRFXYWDINYJJ-QFIPXVFZSA-N 2 0 389.540 2.371 40 0 GEABRP C[N@@H+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)C(C)(C)[NH3+])CC1 ZINC000019080877 207103305 /nfs/dbraw/zinc/10/33/05/207103305.db2.gz MWJCOWSSZNIXAA-MAUKXSAKSA-N 2 0 390.503 2.060 40 0 GEABRP COCC[N@@H+]1C[C@@H](COC)C2(C1)CC[NH+](Cc1ccc3c(c1)OCO3)CC2 ZINC000247846909 209027523 /nfs/dbraw/zinc/02/75/23/209027523.db2.gz NCYACKIOOXCDRJ-SFHVURJKSA-N 2 0 376.497 2.222 40 0 GEABRP C[NH+](C)CCOc1ccc(CN2CC[C@@](O)(C[NH+]3CCC(F)(F)CC3)C2)cc1 ZINC000585272268 570242500 /nfs/dbraw/zinc/24/25/00/570242500.db2.gz JTTWAYZUGSJPBB-HXUWFJFHSA-N 2 0 397.510 2.295 40 0 GEABRP C[NH+](C)CCNC(=O)c1ccc2nnc([C@H]3CC[N@H+](Cc4ccccc4)C3)n2c1 ZINC000096156145 208278101 /nfs/dbraw/zinc/27/81/01/208278101.db2.gz DWKNCPKBIYYMIN-SFHVURJKSA-N 2 0 392.507 2.010 40 0 GEABRP O=C1NCC[C@@]12C[N@H+](Cc1cccnc1)CC21CC[NH+](Cc2ccoc2)CC1 ZINC000096036340 208252320 /nfs/dbraw/zinc/25/23/20/208252320.db2.gz FKUJLIIEHBXJCG-JOCHJYFZSA-N 2 0 380.492 2.279 40 0 GEABRP CCN1CC[C@@]2(C[N@H+](CCOC)CC23CC[NH+](Cc2ccoc2)CC3)C1=O ZINC000096036419 208253796 /nfs/dbraw/zinc/25/37/96/208253796.db2.gz CGEWEOKVUDGILI-OAQYLSRUSA-N 2 0 375.513 2.062 40 0 GEABRP C[N@@H+]1CCCN(C(=O)c2ccc3ccc(N4CC[NH+](CC5CC5)CC4)n3c2)CC1 ZINC000096155927 208279342 /nfs/dbraw/zinc/27/93/42/208279342.db2.gz GOOZORCLZBJEOX-UHFFFAOYSA-N 2 0 395.551 2.249 40 0 GEABRP Cn1cccc1C[NH+]1CCC2(CC1)C[N@H+](C)C[C@H](C(=O)NCc1ccccc1)O2 ZINC000306137412 209104491 /nfs/dbraw/zinc/10/44/91/209104491.db2.gz QVQJDIIPGYUCJX-OAQYLSRUSA-N 2 0 396.535 2.007 40 0 GEABRP C[NH+](C)CCOc1ccc(C[N@@H+]2CC[C@@H](c3nnc(-c4cnccn4)o3)C2)cc1 ZINC000019582983 207139366 /nfs/dbraw/zinc/13/93/66/207139366.db2.gz XSWZBFAOBYXBKS-QGZVFWFLSA-N 2 0 394.479 2.457 40 0 GEABRP COCC[N@@H+]1C[C@H](COCC2CC2)C2(C1)CC[NH+](Cc1cnn(C)c1)CC2 ZINC000585104000 570929692 /nfs/dbraw/zinc/92/96/92/570929692.db2.gz VDVQMQUKKPXOJM-HXUWFJFHSA-N 2 0 376.545 2.007 40 0 GEABRP CCOC(=O)[C@@]12CN(CC[NH+](C)C)C[C@@H]1C[N@H+](Cc1ccc(F)cc1)CCC2 ZINC000096055939 208257375 /nfs/dbraw/zinc/25/73/75/208257375.db2.gz POPBYOXPBWOFBW-UGKGYDQZSA-N 2 0 391.531 2.464 40 0 GEABRP COc1ccc(OC)c(C[N@@H+]2CC[C@@H](c3nn(CC[NH3+])c4ncccc34)C2)c1 ZINC000019551421 207132882 /nfs/dbraw/zinc/13/28/82/207132882.db2.gz LJEQIUKSHXBMGX-OAHLLOKOSA-N 2 0 381.480 2.397 40 0 GEABRP COc1ccc2c(C[N@@H+]3CCC[C@H](c4nnc5n4CC[NH2+]CC5)C3)cn(C)c2c1 ZINC000019709298 207151042 /nfs/dbraw/zinc/15/10/42/207151042.db2.gz VYXDHFCYIITQRN-INIZCTEOSA-N 2 0 394.523 2.304 40 0 GEABRP O=C1CCCN1c1ccc(C[N@H+]2CCc3nnc([C@H]4CCCC[NH2+]4)n3CC2)cc1 ZINC000072372823 208005325 /nfs/dbraw/zinc/00/53/25/208005325.db2.gz ACMLJYFZLOKSRZ-LJQANCHMSA-N 2 0 394.523 2.278 40 0 GEABRP [NH3+]CC1(C[NH3+])[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000218215695 570816812 /nfs/dbraw/zinc/81/68/12/570816812.db2.gz BEPBZYPFWLQYCH-JKSUJKDBSA-N 2 0 395.322 2.293 40 0 GEABRP COc1cccc(OC)c1C[N@@H+]1CC[C@H](c2nn(CC[NH3+])c3ncccc23)C1 ZINC000019566999 207135704 /nfs/dbraw/zinc/13/57/04/207135704.db2.gz IFNVNZVWBYJANG-HNNXBMFYSA-N 2 0 381.480 2.397 40 0 GEABRP COc1cccc(C[N@@H+]2CC[C@H](c3nn(CC[NH3+])c4ncccc34)C2)c1OC ZINC000019567608 207136594 /nfs/dbraw/zinc/13/65/94/207136594.db2.gz HBRVXJXWCHKKBZ-HNNXBMFYSA-N 2 0 381.480 2.397 40 0 GEABRP [NH3+]CC1(C[NH3+])[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218215543 570817010 /nfs/dbraw/zinc/81/70/10/570817010.db2.gz BEPBZYPFWLQYCH-HOTGVXAUSA-N 2 0 395.322 2.293 40 0 GEABRP C[NH+](C)CCOc1ccc(CN2CC[C@](O)(C[NH+]3CCC(F)(F)CC3)C2)cc1 ZINC000585272259 570242583 /nfs/dbraw/zinc/24/25/83/570242583.db2.gz JTTWAYZUGSJPBB-FQEVSTJZSA-N 2 0 397.510 2.295 40 0 GEABRP COCC[N@@H+]1C[C@@H](COCC2CC2)C2(C1)CC[NH+](Cc1cnn(C)c1)CC2 ZINC000585103992 570929725 /nfs/dbraw/zinc/92/97/25/570929725.db2.gz VDVQMQUKKPXOJM-FQEVSTJZSA-N 2 0 376.545 2.007 40 0 GEABRP C[NH+](C)CCOc1ccc(C[N@@H+]2CC[C@H](c3nnc(-c4cnccn4)o3)C2)cc1 ZINC000019582986 207139902 /nfs/dbraw/zinc/13/99/02/207139902.db2.gz XSWZBFAOBYXBKS-KRWDZBQOSA-N 2 0 394.479 2.457 40 0 GEABRP C[NH+](C)CCNC(=O)c1ccc2nnc([C@@H]3CC[N@H+](Cc4ccccc4)C3)n2c1 ZINC000096156144 208279430 /nfs/dbraw/zinc/27/94/30/208279430.db2.gz DWKNCPKBIYYMIN-GOSISDBHSA-N 2 0 392.507 2.010 40 0 GEABRP C[NH+](C)C1CCN(C(=O)C2=NO[C@@]3(CC[N@H+](CCc4ccccc4)C3)C2)CC1 ZINC000096225681 208288704 /nfs/dbraw/zinc/28/87/04/208288704.db2.gz KUIJHTPGELAZJZ-QFIPXVFZSA-N 2 0 384.524 2.003 40 0 GEABRP C[NH+](C)C1CCN(C(=O)C2=NO[C@]3(CC[N@H+](CCc4ccccc4)C3)C2)CC1 ZINC000096225680 208289137 /nfs/dbraw/zinc/28/91/37/208289137.db2.gz KUIJHTPGELAZJZ-JOCHJYFZSA-N 2 0 384.524 2.003 40 0 GEABRP Cc1cc(C)cc(C[N@@H+]2CC[C@]3(CC(C(=O)NCC[NH+]4CCCC4)=NO3)C2)c1 ZINC000096225572 211319920 /nfs/dbraw/zinc/31/99/20/211319920.db2.gz SYJQCWIUOYXPRI-QFIPXVFZSA-N 2 0 384.524 2.236 40 0 GEABRP CC(C)[NH+]1CCC(c2ccnc3c(C(=O)N4CCC[N@H+](C)CC4)ncn32)CC1 ZINC000096155672 211313192 /nfs/dbraw/zinc/31/31/92/211313192.db2.gz LWFPNZNEOMNWDZ-UHFFFAOYSA-N 2 0 384.528 2.095 40 0 GEABRP CCOC(=O)[C@@]12CN(CC[NH+](C)C)C[C@@H]1C[N@H+](Cc1ccsc1)CCC2 ZINC000096055935 211299380 /nfs/dbraw/zinc/29/93/80/211299380.db2.gz AWJFKFJZUZSBFE-ICSRJNTNSA-N 2 0 379.570 2.387 40 0 GEABRP CC[N@@H+]1CCC[C@@H](N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)C1 ZINC000019699974 210282622 /nfs/dbraw/zinc/28/26/22/210282622.db2.gz LQYQLCLMLUHWQB-LJQANCHMSA-N 2 0 384.524 2.100 40 0 GEABRP COc1cccc(C[N@@H+]2CC[C@@H](c3nn(CC[NH3+])c4ncccc34)C2)c1OC ZINC000019567605 210264984 /nfs/dbraw/zinc/26/49/84/210264984.db2.gz HBRVXJXWCHKKBZ-OAHLLOKOSA-N 2 0 381.480 2.397 40 0 GEABRP C[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CC[NH+](CC1CCOCC1)CC3 ZINC000096062590 211298750 /nfs/dbraw/zinc/29/87/50/211298750.db2.gz KZXOCORFXDJFMJ-NZQKXSOJSA-N 2 0 389.584 2.459 40 0 GEABRP COCc1ccc(OC)c(C[N@H+]2CCc3nnc([C@H]4CCCC[NH2+]4)n3CC2)c1 ZINC000072372815 211102393 /nfs/dbraw/zinc/10/23/93/211102393.db2.gz CTHXLAFCTXHYBN-GOSISDBHSA-N 2 0 385.512 2.306 40 0 GEABRP O[C@@]1(C[NH2+]Cc2ccc(OCCn3cccn3)cc2)CCN(c2ccccn2)C1 ZINC000585270774 570239340 /nfs/dbraw/zinc/23/93/40/570239340.db2.gz QHBZZXSMCLEUMT-JOCHJYFZSA-N 2 0 393.491 2.088 40 0 GEABRP CC(C)[NH+]1CCN(c2ccc3ccc(C(=O)N4CCC[N@H+](C)CC4)cn32)CC1 ZINC000096156092 211313689 /nfs/dbraw/zinc/31/36/89/211313689.db2.gz YPTPEOHIGZZSHM-UHFFFAOYSA-N 2 0 383.540 2.247 40 0 GEABRP Cc1ccnn1CCC(=O)N1CCC[C@@H]1c1cc(N2CC[NH+](C)CC2)cc(C)[nH+]1 ZINC000019698304 210282219 /nfs/dbraw/zinc/28/22/19/210282219.db2.gz REJAQHZMIGRMQH-OAQYLSRUSA-N 2 0 396.539 2.401 40 0 GEABRP COCC[N@@H+]1C[C@H](COC)C2(C1)CC[NH+](Cc1ccc3c(c1)OCO3)CC2 ZINC000247846907 570716750 /nfs/dbraw/zinc/71/67/50/570716750.db2.gz NCYACKIOOXCDRJ-GOSISDBHSA-N 2 0 376.497 2.222 40 0 GEABRP CN(CC[NH+](C)C)C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccsc1 ZINC000022926920 570586250 /nfs/dbraw/zinc/58/62/50/570586250.db2.gz CSTRZSVUFCZMNE-XYJFISCASA-N 2 0 379.574 2.073 40 0 biogenic,in-vitro GEABRP CCOC(=O)[C@@]12CN(CC[NH+](C)C)C[C@@H]1C[N@H+](Cc1cccs1)CCC2 ZINC000096055933 211298644 /nfs/dbraw/zinc/29/86/44/211298644.db2.gz PFWALMDWUUXECK-PXNSSMCTSA-N 2 0 379.570 2.387 40 0 GEABRP CCC[N@@H+]1CCC[C@@H](N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)C1 ZINC000019699946 210282323 /nfs/dbraw/zinc/28/23/23/210282323.db2.gz HWVYKHFVBSKKGX-HXUWFJFHSA-N 2 0 398.551 2.490 40 0 GEABRP C[C@@]1(C(=O)NCCO)CCC[N@@H+]1Cc1cccc(OCC[NH+]2CCCCC2)c1 ZINC000585272880 570241599 /nfs/dbraw/zinc/24/15/99/570241599.db2.gz NGXUHXQUSYFBCQ-QFIPXVFZSA-N 2 0 389.540 2.014 40 0 GEABRP C[NH+]1CCN(CCCNC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)CC1 ZINC000044913716 570643002 /nfs/dbraw/zinc/64/30/02/570643002.db2.gz RFJWJKMCFOGNDN-UHFFFAOYSA-N 2 0 392.975 2.306 40 0 GEABRP Cc1cc(-c2cc3[nH]c4c(c(=O)n3n2)CCN(CC(C)(C)C[NH+](C)C)C4)no1 ZINC000019119588 210225783 /nfs/dbraw/zinc/22/57/83/210225783.db2.gz RZFBGPNVJFEGDJ-UHFFFAOYSA-N 2 0 384.484 2.344 40 0 GEABRP C[N@@H+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)C(C)(C)[NH3+])CC1 ZINC000036734299 570568145 /nfs/dbraw/zinc/56/81/45/570568145.db2.gz MWJCOWSSZNIXAA-YJBOKZPZSA-N 2 0 390.503 2.060 40 0 GEABRP Cc1cc(N2CCN(C[C@H](O)c3ccc(NC(=O)C4CC4)cc3)CC2)nc(C)n1 ZINC000019117573 210226337 /nfs/dbraw/zinc/22/63/37/210226337.db2.gz ANSIKBGPJOLWEZ-FQEVSTJZSA-N 2 0 395.507 2.298 40 0 GEABRP Cc1cnc(C(=O)N2CCC[C@H]2c2cc(N3CC[NH+](C)CC3)cc(C)[nH+]2)cn1 ZINC000019698301 210280649 /nfs/dbraw/zinc/28/06/49/210280649.db2.gz DVQFKRSIJBDBQX-FQEVSTJZSA-N 2 0 380.496 2.218 40 0 GEABRP O[C@H]1CC[C@@H](Cc2cc(-c3ccc(F)cc3)on2)O[C@@H]1C[NH2+]C1CC[NH2+]CC1 ZINC000077262563 560046555 /nfs/dbraw/zinc/04/65/55/560046555.db2.gz MHAOBVGBIOTXFM-IRFCIJBXSA-N 2 0 389.471 2.273 40 0 biogenic,in-vitro GEABRP O=C1NCC[C@]12C[N@H+](Cc1cccnc1)CC21CC[NH+](Cc2ccoc2)CC1 ZINC000096036341 222373137 /nfs/dbraw/zinc/37/31/37/222373137.db2.gz FKUJLIIEHBXJCG-QFIPXVFZSA-N 2 0 380.492 2.279 40 0 GEABRP O[C@]1(C[NH2+]Cc2ccc(OCCn3cccn3)cc2)CCN(c2ccccn2)C1 ZINC000585270778 570239277 /nfs/dbraw/zinc/23/92/77/570239277.db2.gz QHBZZXSMCLEUMT-QFIPXVFZSA-N 2 0 393.491 2.088 40 0 GEABRP C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)C(C)(C)[NH3+])CC1 ZINC000036734301 570568117 /nfs/dbraw/zinc/56/81/17/570568117.db2.gz MWJCOWSSZNIXAA-QAPCUYQASA-N 2 0 390.503 2.060 40 0 GEABRP CCOC(=O)[C@@]12CN(CC[NH+](C)C)C[C@@H]1C[N@H+](Cc1ccc(C)o1)CCC2 ZINC000096055937 222374883 /nfs/dbraw/zinc/37/48/83/222374883.db2.gz BVWBHCAHTUTMJL-RXVVDRJESA-N 2 0 377.529 2.227 40 0 GEABRP OC[C@@H]1[C@H](O)[C@@H](c2ccccc2)C[N@@H+]1Cc1cccc(OCC[NH+]2CCCC2)c1 ZINC000585292562 570261822 /nfs/dbraw/zinc/26/18/22/570261822.db2.gz KNOFYCJHSLRMEB-WXFUMESZSA-N 2 0 396.531 2.482 40 0 GEABRP Cc1ccnn1CCC(=O)N1CCC[C@H]1c1cc(N2CC[NH+](C)CC2)cc(C)[nH+]1 ZINC000019698303 571031024 /nfs/dbraw/zinc/03/10/24/571031024.db2.gz REJAQHZMIGRMQH-NRFANRHFSA-N 2 0 396.539 2.401 40 0 GEABRP CC[N@@H+]1CCC[C@H](N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)C1 ZINC000019699975 571031034 /nfs/dbraw/zinc/03/10/34/571031034.db2.gz LQYQLCLMLUHWQB-IBGZPJMESA-N 2 0 384.524 2.100 40 0 GEABRP C[NH+](C)CCCNc1nc(NCCC2CC[NH2+]CC2)cc(-c2ccccc2)n1 ZINC000328977671 212090831 /nfs/dbraw/zinc/09/08/31/212090831.db2.gz FUNULDQMLSAZOB-UHFFFAOYSA-N 2 0 382.556 2.153 40 0 GEABRP Cc1cc(C)cc(C[N@@H+]2CC[C@@]3(CC(C(=O)NCC[NH+]4CCCC4)=NO3)C2)c1 ZINC000096225573 222399669 /nfs/dbraw/zinc/39/96/69/222399669.db2.gz SYJQCWIUOYXPRI-JOCHJYFZSA-N 2 0 384.524 2.236 40 0 GEABRP CC[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CC[NH+](Cc1cnn(C)c1)CC3 ZINC000097952837 570261512 /nfs/dbraw/zinc/26/15/12/570261512.db2.gz QVVGJRVCMQIZMD-NZQKXSOJSA-N 2 0 399.583 2.357 40 0 GEABRP C[NH+]1CCN(CCCNC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)CC1 ZINC000044913708 570642732 /nfs/dbraw/zinc/64/27/32/570642732.db2.gz BDYKYNVLGLOOQI-UHFFFAOYSA-N 2 0 392.975 2.306 40 0 GEABRP COc1cccc([C@@H]2C[NH2+]C[C@H]2c2cc(=O)[nH]c(NCC(C)(C)C[NH+](C)C)n2)c1 ZINC000019085013 221396665 /nfs/dbraw/zinc/39/66/65/221396665.db2.gz KJUBMASUXPKTSD-ZWKOTPCHSA-N 2 0 399.539 2.249 40 0 GEABRP COCc1ccc(OC)c(C[N@H+]2CCc3nnc([C@@H]4CCCC[NH2+]4)n3CC2)c1 ZINC000072372814 222242423 /nfs/dbraw/zinc/24/24/23/222242423.db2.gz CTHXLAFCTXHYBN-SFHVURJKSA-N 2 0 385.512 2.306 40 0 GEABRP CCC[NH+]1CCC(N2C[C@@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@H]32)CC1 ZINC000248170955 570721742 /nfs/dbraw/zinc/72/17/42/570721742.db2.gz SBHWAIRNOLWAGK-AZUAARDMSA-N 2 0 377.554 2.007 40 0 GEABRP CCN1CC[C@]2(C[N@H+](CCOC)CC23CC[NH+](Cc2ccoc2)CC3)C1=O ZINC000096036418 222373103 /nfs/dbraw/zinc/37/31/03/222373103.db2.gz CGEWEOKVUDGILI-NRFANRHFSA-N 2 0 375.513 2.062 40 0 GEABRP NC(=O)Cn1cc(C[NH+]2CCC(CC[NH+]3CCOCC3)CC2)c2ccccc21 ZINC000036741511 570569929 /nfs/dbraw/zinc/56/99/29/570569929.db2.gz JNLYTPXPANUQJX-UHFFFAOYSA-N 2 0 384.524 2.061 40 0 GEABRP COc1ccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)C[NH3+])C[C@@H]32)cc1 ZINC000585172763 570997742 /nfs/dbraw/zinc/99/77/42/570997742.db2.gz OZZOAATVONKMSA-YPAWHYETSA-N 2 0 379.504 2.470 40 0 GEABRP C[NH+](C)Cc1cc(-c2ccccc2F)nn1CCNC(=O)C[NH+]1CCCCC1 ZINC000019583447 571013999 /nfs/dbraw/zinc/01/39/99/571013999.db2.gz LHPWVHQLHKAUKN-UHFFFAOYSA-N 2 0 387.503 2.353 40 0 GEABRP CCOCc1cc(C[NH+]2CCC(c3nnc4n3CC[NH2+]CC4)CC2)ccc1OC ZINC000019709416 571034126 /nfs/dbraw/zinc/03/41/26/571034126.db2.gz VAYMTMGQJPJBQP-UHFFFAOYSA-N 2 0 399.539 2.349 40 0 GEABRP C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)C(C)(C)[NH3+])CC1 ZINC000019080879 221396576 /nfs/dbraw/zinc/39/65/76/221396576.db2.gz MWJCOWSSZNIXAA-CRAIPNDOSA-N 2 0 390.503 2.060 40 0 GEABRP [NH3+]CC1(C[NH3+])[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000218215626 570816844 /nfs/dbraw/zinc/81/68/44/570816844.db2.gz BEPBZYPFWLQYCH-HZPDHXFCSA-N 2 0 395.322 2.293 40 0 GEABRP C[NH+](C)CCOc1ccccc1C[N@@H+]1CC[C@H](c2nnc(-c3cnccn3)o2)C1 ZINC000019583014 571014105 /nfs/dbraw/zinc/01/41/05/571014105.db2.gz PHMSCAHQIIFZQL-KRWDZBQOSA-N 2 0 394.479 2.457 40 0 GEABRP C[NH+]1CCN(CCCNC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)CC1 ZINC000044913712 570643009 /nfs/dbraw/zinc/64/30/09/570643009.db2.gz VZSCXBWWOGWLMS-UHFFFAOYSA-N 2 0 392.975 2.306 40 0 GEABRP CCC[NH+]1CCC(N2C[C@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@H]32)CC1 ZINC000248170956 570721533 /nfs/dbraw/zinc/72/15/33/570721533.db2.gz SBHWAIRNOLWAGK-UYAOXDASSA-N 2 0 377.554 2.007 40 0 GEABRP [NH3+]CC1(C[NH3+])[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218215495 570816970 /nfs/dbraw/zinc/81/69/70/570816970.db2.gz BEPBZYPFWLQYCH-CVEARBPZSA-N 2 0 395.322 2.293 40 0 GEABRP Cc1cnc(C(=O)N2CCC[C@@H]2c2cc(N3CC[NH+](C)CC3)cc(C)[nH+]2)cn1 ZINC000019698302 571031081 /nfs/dbraw/zinc/03/10/81/571031081.db2.gz DVQFKRSIJBDBQX-HXUWFJFHSA-N 2 0 380.496 2.218 40 0 GEABRP C[NH+](C)CCOc1cccc(C[N@@H+]2C[C@H](c3ccc(F)cc3)[C@@H](O)[C@H]2CO)c1 ZINC000585292353 570261547 /nfs/dbraw/zinc/26/15/47/570261547.db2.gz HWVACDVYYVXVQB-YPAWHYETSA-N 2 0 388.483 2.087 40 0 GEABRP COc1cccc(OC)c1C[N@@H+]1CC[C@@H](c2nn(CC[NH3+])c3ncccc23)C1 ZINC000019566996 571008204 /nfs/dbraw/zinc/00/82/04/571008204.db2.gz IFNVNZVWBYJANG-OAHLLOKOSA-N 2 0 381.480 2.397 40 0 GEABRP COc1cc(C[N@@H+]2CC[C@@H](c3nn(CC[NH3+])c4ncccc34)C2)cc(OC)c1 ZINC000019595074 571020885 /nfs/dbraw/zinc/02/08/85/571020885.db2.gz ONJNTSDCHVOELZ-MRXNPFEDSA-N 2 0 381.480 2.397 40 0 GEABRP