smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CC[NH+](CCNc2cc(-c3ccncc3)nc(NCC[NH+](C)C)n2)CC1 ZINC000329023951 209157857 /nfs/dbraw/zinc/15/78/57/209157857.db2.gz OWVWRUAEZICMNH-UHFFFAOYSA-N 2 2 384.532 0.015 40 0 GCABLP COc1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)ccc1OCC[NH+](C)C ZINC000585271702 570241906 /nfs/dbraw/zinc/24/19/06/570241906.db2.gz GQYSVWDABHLVMH-OALUTQOASA-N 3 2 392.544 0.428 40 0 GCABLP COc1cc(C[N@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)ccc1OCC[NH+](C)C ZINC000585271702 570241912 /nfs/dbraw/zinc/24/19/12/570241912.db2.gz GQYSVWDABHLVMH-OALUTQOASA-N 3 2 392.544 0.428 40 0 GCABLP CCOC(=O)N1CCC(O)(C[N@@H+]2CC[C@@H]3[C@H](C2)CCCC[NH+]3CC(N)=O)CC1 ZINC000585284573 570253722 /nfs/dbraw/zinc/25/37/22/570253722.db2.gz TYTXOGRZVYCYGY-DLBZAZTESA-N 2 2 396.532 0.632 40 0 GCABLP CCOC(=O)N1CCC(O)(C[N@H+]2CC[C@@H]3[C@H](C2)CCCC[NH+]3CC(N)=O)CC1 ZINC000585284573 570253725 /nfs/dbraw/zinc/25/37/25/570253725.db2.gz TYTXOGRZVYCYGY-DLBZAZTESA-N 2 2 396.532 0.632 40 0 GCABLP CCOC(=O)N1CCC(O)(C[NH+]2CC[C@@H]3[C@H](C2)CCCC[N@@H+]3CC(N)=O)CC1 ZINC000585284573 570253727 /nfs/dbraw/zinc/25/37/27/570253727.db2.gz TYTXOGRZVYCYGY-DLBZAZTESA-N 2 2 396.532 0.632 40 0 GCABLP CCOC(=O)N1CCC(O)(C[NH+]2CC[C@@H]3[C@H](C2)CCCC[N@H+]3CC(N)=O)CC1 ZINC000585284573 570253730 /nfs/dbraw/zinc/25/37/30/570253730.db2.gz TYTXOGRZVYCYGY-DLBZAZTESA-N 2 2 396.532 0.632 40 0 GCABLP O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]CC[NH+]2CCCCC2)C1 ZINC000585292003 570261257 /nfs/dbraw/zinc/26/12/57/570261257.db2.gz WNTJYPUDDRFPDK-CTNGQTDRSA-N 2 2 375.513 0.629 40 0 GCABLP O=C(C[C@H]1C(=O)NCC[N@@H+]1C1CCCC1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000019401782 210249372 /nfs/dbraw/zinc/24/93/72/210249372.db2.gz NBUXWGMOZZSWHV-IBGZPJMESA-N 2 2 385.512 0.859 40 0 GCABLP O=C(C[C@H]1C(=O)NCC[N@H+]1C1CCCC1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000019401782 210249390 /nfs/dbraw/zinc/24/93/90/210249390.db2.gz NBUXWGMOZZSWHV-IBGZPJMESA-N 2 2 385.512 0.859 40 0 GCABLP C[NH+](C)[C@H]1CC2(CCN(C(=O)/C=C/C[NH+]3CCOCC3)CC2)OC[C@]1(C)O ZINC000585291730 570260431 /nfs/dbraw/zinc/26/04/31/570260431.db2.gz SLWLWLZOAFNQPG-GFXSFYIYSA-N 2 2 381.517 0.338 40 0 GCABLP COc1cccc(C2(O)CC[NH+](CCNC(=O)CN3CC[NH+](C)CC3)CC2)c1 ZINC000022914943 570334723 /nfs/dbraw/zinc/33/47/23/570334723.db2.gz SUWCXFUTLCKWGA-UHFFFAOYSA-N 2 2 390.528 0.342 40 0 GCABLP COc1ccc(OC)c2c(NCC[NH2+]CCO)cc(NCC[NH2+]CCO)[nH+]c12 ZINC000031960982 570507672 /nfs/dbraw/zinc/50/76/72/570507672.db2.gz JWWNFHOHMRBDPX-UHFFFAOYSA-N 3 2 393.488 0.240 40 0 GCABLP C[N@H+](CCc1ccccn1)[C@H]1[C@@H](C[NH2+]Cc2ccc(F)cc2)O[C@@H](CO)[C@H]1O ZINC000020465918 575368482 /nfs/dbraw/zinc/36/84/82/575368482.db2.gz YCJAUJWMANRGLC-IVAOSVALSA-N 2 2 389.471 0.974 40 0 biogenic,in-vitro GCABLP C[N@@H+](CCc1ccccn1)[C@H]1[C@@H](C[NH2+]Cc2ccc(F)cc2)O[C@@H](CO)[C@H]1O ZINC000020465918 575368487 /nfs/dbraw/zinc/36/84/87/575368487.db2.gz YCJAUJWMANRGLC-IVAOSVALSA-N 2 2 389.471 0.974 40 0 biogenic,in-vitro GCABLP CN1CC[NH+](CCNc2cc(-c3ccccn3)nc(NCCC[NH+](C)C)n2)CC1 ZINC000329014745 570212601 /nfs/dbraw/zinc/21/26/01/570212601.db2.gz MXHGGSZDNBMIMQ-UHFFFAOYSA-N 2 2 398.559 0.405 40 0 GCABLP Cc1ccc(C[N@@H+]2CC[C@]3(CC(C(=O)NCC[NH+]4CCOCC4)=NO3)C2)o1 ZINC000096225690 570220449 /nfs/dbraw/zinc/22/04/49/570220449.db2.gz JZUKNODPQDQYSS-IBGZPJMESA-N 2 2 376.457 0.757 40 0 GCABLP Cc1ccc(C[N@H+]2CC[C@]3(CC(C(=O)NCC[NH+]4CCOCC4)=NO3)C2)o1 ZINC000096225690 570220451 /nfs/dbraw/zinc/22/04/51/570220451.db2.gz JZUKNODPQDQYSS-IBGZPJMESA-N 2 2 376.457 0.757 40 0 GCABLP CN(C(=O)/C=C/C[NH+]1CCOCC1)[C@@H]1CCCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000585290477 570258484 /nfs/dbraw/zinc/25/84/84/570258484.db2.gz DRYAABLMKKZKAI-QDCDUMNASA-N 2 2 381.517 0.338 40 0 GCABLP Nc1ccccc1C(=O)NCC[NH2+]CC[NH2+]CCNC(=O)c1ccccc1N ZINC000022577051 570322326 /nfs/dbraw/zinc/32/23/26/570322326.db2.gz CGXREWHIJMHERE-UHFFFAOYSA-N 2 2 384.484 0.190 40 0 GCABLP C[NH+]1CCN(N2Cn3c4ccccc4nc3N(CC[NH+]3CCOCC3)C2)CC1 ZINC000019172400 570959390 /nfs/dbraw/zinc/95/93/90/570959390.db2.gz LLUICSVPAFVUNS-UHFFFAOYSA-N 2 2 385.516 0.568 40 0 GCABLP COc1ccc(C[N@H+]2Cc3ncnn3C[C@H](C(=O)N3CC[NH+](C)CC3)C2)cc1 ZINC000306125016 206197333 /nfs/dbraw/zinc/19/73/33/206197333.db2.gz CEPWSHVBRNGGNR-QGZVFWFLSA-N 2 2 384.484 0.693 40 0 GCABLP COc1ccc(C[N@@H+]2Cc3ncnn3C[C@H](C(=O)N3CC[NH+](C)CC3)C2)cc1 ZINC000306125016 206197336 /nfs/dbraw/zinc/19/73/36/206197336.db2.gz CEPWSHVBRNGGNR-QGZVFWFLSA-N 2 2 384.484 0.693 40 0 GCABLP CNC(=O)[C@@H](C1CCCCC1)[N@@H+]1CCC[C@H]1C(=O)N1CC[NH+](CCOC)CC1 ZINC000096113000 560061241 /nfs/dbraw/zinc/06/12/41/560061241.db2.gz AOOWQADRATUIKN-RBUKOAKNSA-N 2 2 394.560 0.936 40 0 biogenic,in-vitro GCABLP CNC(=O)[C@@H](C1CCCCC1)[N@H+]1CCC[C@H]1C(=O)N1CC[NH+](CCOC)CC1 ZINC000096113000 560061242 /nfs/dbraw/zinc/06/12/42/560061242.db2.gz AOOWQADRATUIKN-RBUKOAKNSA-N 2 2 394.560 0.936 40 0 biogenic,in-vitro GCABLP C[NH+](C)CCCNc1nc(NCCN2CC[NH+](C)CC2)cc(-c2cccnc2)[nH+]1 ZINC000329067746 570216399 /nfs/dbraw/zinc/21/63/99/570216399.db2.gz YKQBXJJWHSNLBM-UHFFFAOYSA-N 3 2 398.559 0.405 40 0 GCABLP Cc1cccc(C[N@@H+]2CC[C@@]3(CC(C(=O)NCC[NH+]4CCOCC4)=NO3)C2)n1 ZINC000096225699 570220387 /nfs/dbraw/zinc/22/03/87/570220387.db2.gz BSFBHWXEHKTGSW-HXUWFJFHSA-N 2 2 387.484 0.559 40 0 GCABLP Cc1cccc(C[N@H+]2CC[C@@]3(CC(C(=O)NCC[NH+]4CCOCC4)=NO3)C2)n1 ZINC000096225699 570220389 /nfs/dbraw/zinc/22/03/89/570220389.db2.gz BSFBHWXEHKTGSW-HXUWFJFHSA-N 2 2 387.484 0.559 40 0 GCABLP Cc1ccc(C[N@@H+]2CC[C@@]3(CC(C(=O)NCC[NH+]4CCOCC4)=NO3)C2)o1 ZINC000096225691 570220528 /nfs/dbraw/zinc/22/05/28/570220528.db2.gz JZUKNODPQDQYSS-LJQANCHMSA-N 2 2 376.457 0.757 40 0 GCABLP Cc1ccc(C[N@H+]2CC[C@@]3(CC(C(=O)NCC[NH+]4CCOCC4)=NO3)C2)o1 ZINC000096225691 570220532 /nfs/dbraw/zinc/22/05/32/570220532.db2.gz JZUKNODPQDQYSS-LJQANCHMSA-N 2 2 376.457 0.757 40 0 GCABLP C[NH+]1CCN(C[C@]2(O)CC[N@H+](Cc3cccc(C[NH+]4CCOCC4)c3)C2)CC1 ZINC000585272278 570242552 /nfs/dbraw/zinc/24/25/52/570242552.db2.gz KDJFJQQLIXAVIX-JOCHJYFZSA-N 3 2 388.556 0.703 40 0 GCABLP C[NH+]1CCN(C[C@]2(O)CC[N@@H+](Cc3cccc(C[NH+]4CCOCC4)c3)C2)CC1 ZINC000585272278 570242554 /nfs/dbraw/zinc/24/25/54/570242554.db2.gz KDJFJQQLIXAVIX-JOCHJYFZSA-N 3 2 388.556 0.703 40 0 GCABLP O=C(C[C@@H]1C(=O)NCC[N@@H+]1C1CCCC1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000019401785 570982911 /nfs/dbraw/zinc/98/29/11/570982911.db2.gz NBUXWGMOZZSWHV-LJQANCHMSA-N 2 2 385.512 0.859 40 0 GCABLP O=C(C[C@@H]1C(=O)NCC[N@H+]1C1CCCC1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000019401785 570982912 /nfs/dbraw/zinc/98/29/12/570982912.db2.gz NBUXWGMOZZSWHV-LJQANCHMSA-N 2 2 385.512 0.859 40 0 GCABLP Cn1cc[nH+]c1CNC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH2+]C3CCCC3)[C@@H](O)[C@H]2O1 ZINC000225520693 206055372 /nfs/dbraw/zinc/05/53/72/206055372.db2.gz DAVAHLWLEJTOQQ-HIBCTMLNSA-N 2 2 378.473 0.244 40 0 biogenic,in-vitro GCABLP Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H]([NH2+]C3CC[NH+](C)CC3)[C@@H]2O)cc1 ZINC000096296138 206121892 /nfs/dbraw/zinc/12/18/92/206121892.db2.gz LTJSDSPDILAKBO-KURKYZTESA-N 2 2 383.514 0.085 40 0 biogenic,in-vitro GCABLP CC[NH+]1CCC(C(=O)N2CC3(C2)C[N@H+](CC2CC2)[C@@H](C(=O)NC)CO3)CC1 ZINC000249684730 206137855 /nfs/dbraw/zinc/13/78/55/206137855.db2.gz FAVSGWVCTZHBDI-QGZVFWFLSA-N 2 2 378.517 0.156 40 0 GCABLP CC[NH+]1CCC(C(=O)N2CC3(C2)C[N@@H+](CC2CC2)[C@@H](C(=O)NC)CO3)CC1 ZINC000249684730 206137858 /nfs/dbraw/zinc/13/78/58/206137858.db2.gz FAVSGWVCTZHBDI-QGZVFWFLSA-N 2 2 378.517 0.156 40 0 GCABLP Cc1cccc(C[N@@H+]2CC[C@]3(CC(C(=O)NCC[NH+]4CCOCC4)=NO3)C2)n1 ZINC000096225698 570220401 /nfs/dbraw/zinc/22/04/01/570220401.db2.gz BSFBHWXEHKTGSW-FQEVSTJZSA-N 2 2 387.484 0.559 40 0 GCABLP Cc1cccc(C[N@H+]2CC[C@]3(CC(C(=O)NCC[NH+]4CCOCC4)=NO3)C2)n1 ZINC000096225698 570220402 /nfs/dbraw/zinc/22/04/02/570220402.db2.gz BSFBHWXEHKTGSW-FQEVSTJZSA-N 2 2 387.484 0.559 40 0 GCABLP C[NH+]1CCN([C@H]2C[N@H+](Cc3ccc(OCCn4cccn4)cc3)C[C@@H]2O)CC1 ZINC000585270586 570239334 /nfs/dbraw/zinc/23/93/34/570239334.db2.gz MWFBBPUVPSQIML-SFTDATJTSA-N 2 2 385.512 0.755 40 0 GCABLP O=C(c1ccc(Cl)cc1)N1CC[C@](O)(C[NH2+]CC[NH+]2CCCC2)[C@@H](O)C1 ZINC000585283212 570251125 /nfs/dbraw/zinc/25/11/25/570251125.db2.gz DEJQDADAVMTBIC-HKUYNNGSSA-N 2 2 381.904 0.963 40 0 GCABLP C[NH+]1CCN(N2CN(CCC[NH+]3CCOCC3)Cn3c4ccccc4nc32)CC1 ZINC000020637229 570273862 /nfs/dbraw/zinc/27/38/62/570273862.db2.gz JEHBHQBVJUXDIP-UHFFFAOYSA-N 2 2 399.543 0.958 40 0 GCABLP CC(C)[NH+]1CCC2(CC1)c1nnc(C(=O)N3CC[NH+](C)CC3)n1CCN2C ZINC000306123634 212044867 /nfs/dbraw/zinc/04/48/67/212044867.db2.gz ASRHHKWGDATKEU-UHFFFAOYSA-N 2 2 375.521 0.311 40 0 GCABLP C[NH+](C)CCCNc1nc(NCCN2CC[NH+](C)CC2)cc(-c2ccncc2)[nH+]1 ZINC000329003482 209155386 /nfs/dbraw/zinc/15/53/86/209155386.db2.gz KOBDZFCCQANMSZ-UHFFFAOYSA-N 3 2 398.559 0.405 40 0 GCABLP CC(=O)NC1CC[NH+](C[C@@]2(O)CCCN(C(=O)CCn3cc[nH+]c3)CC2)CC1 ZINC000257328312 206180124 /nfs/dbraw/zinc/18/01/24/206180124.db2.gz XFCGKRLBNLUELK-HXUWFJFHSA-N 2 2 391.516 0.617 40 0 GCABLP C[NH+]1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3CC(C)(C)C)[N@@H+]2C)CC1 ZINC000022923491 560091966 /nfs/dbraw/zinc/09/19/66/560091966.db2.gz XQVDPIKSXKMCFD-SCTDSRPQSA-N 2 2 393.576 0.460 40 0 biogenic,in-vitro GCABLP C[NH+]1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3CC(C)(C)C)[N@H+]2C)CC1 ZINC000022923491 560091967 /nfs/dbraw/zinc/09/19/67/560091967.db2.gz XQVDPIKSXKMCFD-SCTDSRPQSA-N 2 2 393.576 0.460 40 0 biogenic,in-vitro GCABLP CN1[C@@H]2CC[N@H+](CC(C)(C)C)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CC[NH+](C)CC1 ZINC000022923491 560091968 /nfs/dbraw/zinc/09/19/68/560091968.db2.gz XQVDPIKSXKMCFD-SCTDSRPQSA-N 2 2 393.576 0.460 40 0 biogenic,in-vitro GCABLP CN1[C@@H]2CC[N@@H+](CC(C)(C)C)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CC[NH+](C)CC1 ZINC000022923491 560091969 /nfs/dbraw/zinc/09/19/69/560091969.db2.gz XQVDPIKSXKMCFD-SCTDSRPQSA-N 2 2 393.576 0.460 40 0 biogenic,in-vitro GCABLP O=C(NCC[NH+]1CCOCC1)C1=NO[C@@]2(CC[N@@H+](Cc3ccc(F)cc3)C2)C1 ZINC000096225694 570220594 /nfs/dbraw/zinc/22/05/94/570220594.db2.gz AEVZPVOBIWUDMG-FQEVSTJZSA-N 2 2 390.459 0.995 40 0 GCABLP O=C(NCC[NH+]1CCOCC1)C1=NO[C@@]2(CC[N@H+](Cc3ccc(F)cc3)C2)C1 ZINC000096225694 570220598 /nfs/dbraw/zinc/22/05/98/570220598.db2.gz AEVZPVOBIWUDMG-FQEVSTJZSA-N 2 2 390.459 0.995 40 0 GCABLP C[N@H+](C1CCOCC1)[C@H]1CCN(C(=O)/C=C/C[NH+]2CCOCC2)CC[C@@H]1O ZINC000585291254 570259956 /nfs/dbraw/zinc/25/99/56/570259956.db2.gz NVBXNGNVLUHAJH-XVXNLHAJSA-N 2 2 381.517 0.338 40 0 GCABLP C[N@@H+](C1CCOCC1)[C@H]1CCN(C(=O)/C=C/C[NH+]2CCOCC2)CC[C@@H]1O ZINC000585291254 570259959 /nfs/dbraw/zinc/25/99/59/570259959.db2.gz NVBXNGNVLUHAJH-XVXNLHAJSA-N 2 2 381.517 0.338 40 0 GCABLP COCCN1C(=O)[C@H]2C[N@H+](C)CCN2C12CC[NH+](Cc1cc(C)on1)CC2 ZINC001772595315 1187053577 /nfs/dbraw/zinc/05/35/77/1187053577.db2.gz LVNGZQGFJSHIFZ-QGZVFWFLSA-N 2 2 377.489 0.380 40 0 GCABLP COCCN1C(=O)[C@H]2C[N@@H+](C)CCN2C12CC[NH+](Cc1cc(C)on1)CC2 ZINC001772595315 1187053583 /nfs/dbraw/zinc/05/35/83/1187053583.db2.gz LVNGZQGFJSHIFZ-QGZVFWFLSA-N 2 2 377.489 0.380 40 0 GCABLP c1ccn(-n2c(CCC[NH+]3CCOCC3)nnc2CCC[NH+]2CCOCC2)c1 ZINC000225152441 206039438 /nfs/dbraw/zinc/03/94/38/206039438.db2.gz DBADIOUXOSXNRE-UHFFFAOYSA-N 2 2 388.516 0.921 40 0 GCABLP CC[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)CC1 ZINC000041319149 570616597 /nfs/dbraw/zinc/61/65/97/570616597.db2.gz FLJPXYZZBOYGGK-UHFFFAOYSA-N 2 2 380.514 0.400 40 0 GCABLP COc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(Br)c1OCC(N)=O ZINC000022075592 530493816 /nfs/dbraw/zinc/49/38/16/530493816.db2.gz RDIGADSKUQOMNQ-SNVBAGLBSA-N 2 2 390.278 0.382 40 0 GCABLP Cn1cc[nH+]c1CNC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH2+]C3CCCCC3)[C@@H](O)[C@H]2O1 ZINC000225520233 206055460 /nfs/dbraw/zinc/05/54/60/206055460.db2.gz ATINJUCEMRXCLY-AFJOWOCMSA-N 2 2 392.500 0.635 40 0 biogenic,in-vitro GCABLP Cn1ccnc1C[NH2+][C@@H]1CCC[C@@H](C(=O)N2CC[NH+](C)CC2)CC(=O)N(C)C1 ZINC000096113400 206118529 /nfs/dbraw/zinc/11/85/29/206118529.db2.gz HEBCQJIUHNXGRX-IAGOWNOFSA-N 2 2 390.532 0.301 40 0 biogenic,in-vitro GCABLP C[NH+]1CCN(N2Cn3c4ccccc4nc3N(CCC[NH+]3CCOCC3)C2)CC1 ZINC000020637199 570273796 /nfs/dbraw/zinc/27/37/96/570273796.db2.gz UBFMIMKHGMRGAE-UHFFFAOYSA-N 2 2 399.543 0.958 40 0 GCABLP Cn1ccnc1COc1ccc(C[N@H+]2C[C@@H](N3CC[NH+](C)CC3)[C@@H](O)C2)cc1 ZINC000257234912 570487723 /nfs/dbraw/zinc/48/77/23/570487723.db2.gz GVOVOUDRVQXMAU-UXHICEINSA-N 2 2 385.512 0.792 40 0 GCABLP Cn1ccnc1COc1ccc(C[N@@H+]2C[C@@H](N3CC[NH+](C)CC3)[C@@H](O)C2)cc1 ZINC000257234912 570487725 /nfs/dbraw/zinc/48/77/25/570487725.db2.gz GVOVOUDRVQXMAU-UXHICEINSA-N 2 2 385.512 0.792 40 0 GCABLP S=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCCC1 ZINC000020503828 291103322 /nfs/dbraw/zinc/10/33/22/291103322.db2.gz CZBUPAOLUAKMKN-GBESFXJTSA-N 2 2 395.617 0.589 40 0 biogenic,in-vitro GCABLP S=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCCC1 ZINC000020503828 291103323 /nfs/dbraw/zinc/10/33/23/291103323.db2.gz CZBUPAOLUAKMKN-GBESFXJTSA-N 2 2 395.617 0.589 40 0 biogenic,in-vitro GCABLP C[NH+](C)CCNc1cc(N2CCc3ccc(S(N)(=O)=O)cc3C2)[nH+]cn1 ZINC000329056745 212095316 /nfs/dbraw/zinc/09/53/16/212095316.db2.gz VUMMUVXYEMKPNR-UHFFFAOYSA-N 2 2 376.486 0.660 40 0 GCABLP Cc1nc(N(C)C)ncc1C(=O)N(CC[NH+]1CCOCC1)C1CC[NH+](C)CC1 ZINC000019552685 207132224 /nfs/dbraw/zinc/13/22/24/207132224.db2.gz MTMHZWPEEOMTTA-UHFFFAOYSA-N 2 2 390.532 0.720 40 0 GCABLP CNC(=O)[C@@H](c1ccc(OC)cc1)[N@@H+]1CCC[C@H]1C(=O)N(C)CC[NH+](C)C ZINC000096113012 222382442 /nfs/dbraw/zinc/38/24/42/222382442.db2.gz GFCHOLPAQTUBCN-ZWKOTPCHSA-N 2 2 376.501 0.967 40 0 biogenic,in-vitro GCABLP CNC(=O)[C@@H](c1ccc(OC)cc1)[N@H+]1CCC[C@H]1C(=O)N(C)CC[NH+](C)C ZINC000096113012 222382446 /nfs/dbraw/zinc/38/24/46/222382446.db2.gz GFCHOLPAQTUBCN-ZWKOTPCHSA-N 2 2 376.501 0.967 40 0 biogenic,in-vitro GCABLP CC(=O)NC1CC[NH+](C[C@]2(O)CCCN(C(=O)CCn3cc[nH+]c3)CC2)CC1 ZINC000257328311 222776298 /nfs/dbraw/zinc/77/62/98/222776298.db2.gz XFCGKRLBNLUELK-FQEVSTJZSA-N 2 2 391.516 0.617 40 0 GCABLP COCC[NH2+][C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]Cc2ccc(OC(F)(F)F)cc2)[C@@H]1O ZINC000012483750 291101293 /nfs/dbraw/zinc/10/12/93/291101293.db2.gz HSTSMMPJELLAMS-DGXTUMSLSA-N 2 2 392.374 0.764 40 0 biogenic,in-vitro GCABLP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(OCC(=O)N2CCOCC2)c(Cl)c1 ZINC000001725702 212254404 /nfs/dbraw/zinc/25/44/04/212254404.db2.gz UHHOKYHLNSWFNG-UHFFFAOYSA-N 2 2 394.863 0.763 40 0 GCABLP C[NH+]1CCN(CC(C)(C)C[NH+]2CCN(c3ncc4c(n3)CCOC4)CC2)CC1 ZINC000023093268 207269058 /nfs/dbraw/zinc/26/90/58/207269058.db2.gz OSCJPJONPNGLFN-UHFFFAOYSA-N 2 2 388.560 0.945 40 0 GCABLP C[NH+](C)CCn1cnc2nnc3ccc(C(=O)NCC[NH+]4CCOCC4)cc3c21 ZINC000096146584 222390343 /nfs/dbraw/zinc/39/03/43/222390343.db2.gz VIQLULIEICMWGK-UHFFFAOYSA-N 2 2 397.483 0.603 40 0 GCABLP O[C@H]1C[N@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)C[C@@H]1N1CCOCC1 ZINC000585272943 570241574 /nfs/dbraw/zinc/24/15/74/570241574.db2.gz NOSCZDKQDXXNIA-SFTDATJTSA-N 2 2 391.512 0.275 40 0 GCABLP O[C@H]1C[N@@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)C[C@@H]1N1CCOCC1 ZINC000585272943 570241579 /nfs/dbraw/zinc/24/15/79/570241579.db2.gz NOSCZDKQDXXNIA-SFTDATJTSA-N 2 2 391.512 0.275 40 0 GCABLP C[NH+]1CCN(C[C@@]2(O)CC[N@H+](Cc3cccc(C[NH+]4CCOCC4)c3)C2)CC1 ZINC000585272296 570242284 /nfs/dbraw/zinc/24/22/84/570242284.db2.gz KDJFJQQLIXAVIX-QFIPXVFZSA-N 3 2 388.556 0.703 40 0 GCABLP C[NH+]1CCN(C[C@@]2(O)CC[N@@H+](Cc3cccc(C[NH+]4CCOCC4)c3)C2)CC1 ZINC000585272296 570242286 /nfs/dbraw/zinc/24/22/86/570242286.db2.gz KDJFJQQLIXAVIX-QFIPXVFZSA-N 3 2 388.556 0.703 40 0 GCABLP Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NC1CC[NH+](C)CC1 ZINC000220010104 570380296 /nfs/dbraw/zinc/38/02/96/570380296.db2.gz QNPDNGYWERTQKJ-UHFFFAOYSA-N 2 2 394.541 0.755 40 0 GCABLP C[NH+](C)CCCNc1nc(NCC[NH+]2CCOCC2)cc(C(F)(F)F)n1 ZINC000328982927 212092815 /nfs/dbraw/zinc/09/28/15/212092815.db2.gz HDXLJSKFKGQRSY-UHFFFAOYSA-N 2 2 376.427 0.447 40 0 GCABLP CN1CC[NH+](CCNc2cc(-c3ccccc3)nc(NCC[NH+](C)C)n2)CC1 ZINC000328955926 212090941 /nfs/dbraw/zinc/09/09/41/212090941.db2.gz AEDCTDDSUFJLOU-UHFFFAOYSA-N 2 2 383.544 0.620 40 0 GCABLP CN1CC[NH+](CCNc2cc(-c3ccccn3)nc(NCC[NH+](C)C)n2)CC1 ZINC000328969886 212090541 /nfs/dbraw/zinc/09/05/41/212090541.db2.gz DFLUBOZINLTMPO-UHFFFAOYSA-N 2 2 384.532 0.015 40 0 GCABLP CC(C)[C@@H](CNC(=O)c1ccnc(N2CC[NH+](C)CC2)c1)[NH+]1CCOCC1 ZINC000019662557 571026484 /nfs/dbraw/zinc/02/64/84/571026484.db2.gz KTTOOCAYTSHDIR-GOSISDBHSA-N 2 2 375.517 0.920 40 0 GCABLP CC(C)[C@H](CNC(=O)c1ccnc(N2CC[NH+](C)CC2)c1)[NH+]1CCOCC1 ZINC000019662559 571026589 /nfs/dbraw/zinc/02/65/89/571026589.db2.gz KTTOOCAYTSHDIR-SFHVURJKSA-N 2 2 375.517 0.920 40 0 GCABLP C[NH+](C)CCCNc1nc(NCC[NH+]2CCOCC2)cc(-c2ccncc2)[nH+]1 ZINC000328973173 212090017 /nfs/dbraw/zinc/09/00/17/212090017.db2.gz DZWICGMUAKUKIR-UHFFFAOYSA-N 3 2 385.516 0.490 40 0 GCABLP O=C(NCC[NH+]1CCOCC1)C1=NO[C@]2(CC[N@@H+](Cc3ccc(F)cc3)C2)C1 ZINC000096225695 208288865 /nfs/dbraw/zinc/28/88/65/208288865.db2.gz AEVZPVOBIWUDMG-HXUWFJFHSA-N 2 2 390.459 0.995 40 0 GCABLP O=C(NCC[NH+]1CCOCC1)C1=NO[C@]2(CC[N@H+](Cc3ccc(F)cc3)C2)C1 ZINC000096225695 208288872 /nfs/dbraw/zinc/28/88/72/208288872.db2.gz AEVZPVOBIWUDMG-HXUWFJFHSA-N 2 2 390.459 0.995 40 0 GCABLP [NH3+]CCCC[C@H]([NH3+])C(=O)NCC1(O)CCN(c2cc[nH+]c3ccncc32)CC1 ZINC000257290688 209068132 /nfs/dbraw/zinc/06/81/32/209068132.db2.gz QDYFSOQFKKCGDJ-INIZCTEOSA-N 3 2 386.500 0.534 40 0 GCABLP O[C@@]1(CN2CCOCC2)CC[N@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C1 ZINC000585274424 570243209 /nfs/dbraw/zinc/24/32/09/570243209.db2.gz WJERZPSIHZHVEX-OAQYLSRUSA-N 2 2 375.513 0.788 40 0 GCABLP O[C@@]1(CN2CCOCC2)CC[N@@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C1 ZINC000585274424 570243210 /nfs/dbraw/zinc/24/32/10/570243210.db2.gz WJERZPSIHZHVEX-OAQYLSRUSA-N 2 2 375.513 0.788 40 0 GCABLP O=C(CC(=O)N1CCN(c2cccc[nH+]2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000001568365 570265021 /nfs/dbraw/zinc/26/50/21/570265021.db2.gz XJJXTJHHITWGDG-UHFFFAOYSA-N 2 2 394.479 0.864 40 0 GCABLP COc1ccccc1[C@@H]1[NH+]=C(N2CC[NH+](CCO)CC2)Nc2nc(C)cc(=O)n21 ZINC000009289614 570774807 /nfs/dbraw/zinc/77/48/07/570774807.db2.gz WRKHSZYPCSTOBB-GOSISDBHSA-N 2 2 398.467 0.499 40 0 GCABLP CN1CC[NH+](CCNc2cc(-c3cccnc3)nc(NCC[NH+](C)C)n2)CC1 ZINC000329030347 206240989 /nfs/dbraw/zinc/24/09/89/206240989.db2.gz QDDRTWOWTGLQBD-UHFFFAOYSA-N 2 2 384.532 0.015 40 0 GCABLP C[NH+]1CCN(N2CN(CC[NH+]3CCOCC3)Cn3c4ccccc4nc32)CC1 ZINC000020637223 570273848 /nfs/dbraw/zinc/27/38/48/570273848.db2.gz DCRHSCQALMWGTO-UHFFFAOYSA-N 2 2 385.516 0.568 40 0 GCABLP C[NH+](C)CCCNc1nc(NCC[NH+]2CCOCC2)cc(-c2cccnc2)n1 ZINC000328967220 571047948 /nfs/dbraw/zinc/04/79/48/571047948.db2.gz CRDUQHPETWRUBH-UHFFFAOYSA-N 2 2 385.516 0.490 40 0 GCABLP CCOc1cc(CN2C[C@H](O)[C@@H]([NH+](C)C)C2)ccc1OCC[NH+]1CCOCC1 ZINC000585272181 570242527 /nfs/dbraw/zinc/24/25/27/570242527.db2.gz JLWLBLBJMIOZMQ-OALUTQOASA-N 2 2 393.528 0.903 40 0 GCABLP O[C@]1(CN2CCOCC2)CC[N@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C1 ZINC000585274423 570243340 /nfs/dbraw/zinc/24/33/40/570243340.db2.gz WJERZPSIHZHVEX-NRFANRHFSA-N 2 2 375.513 0.788 40 0 GCABLP O[C@]1(CN2CCOCC2)CC[N@@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C1 ZINC000585274423 570243341 /nfs/dbraw/zinc/24/33/41/570243341.db2.gz WJERZPSIHZHVEX-NRFANRHFSA-N 2 2 375.513 0.788 40 0 GCABLP COc1cc(OC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc2c[nH+]c[nH]2)cc2ccccc21 ZINC000002516259 570289704 /nfs/dbraw/zinc/28/97/04/570289704.db2.gz QXUZIMTYKVLRTG-IRXDYDNUSA-N 2 2 398.419 0.524 40 0 GCABLP COc1ccccc1[C@H]1[NH+]=C(N2CC[NH+](CCO)CC2)Nc2nc(C)cc(=O)n21 ZINC000009289611 570774735 /nfs/dbraw/zinc/77/47/35/570774735.db2.gz WRKHSZYPCSTOBB-SFHVURJKSA-N 2 2 398.467 0.499 40 0 GCABLP COCC(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCN(c2ccccn2)CC1 ZINC000020503886 291101288 /nfs/dbraw/zinc/10/12/88/291101288.db2.gz XWGNORHEZGBSJN-GBESFXJTSA-N 2 2 387.528 0.677 40 0 biogenic,in-vitro GCABLP [NH3+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020465423 136202558 /nfs/dbraw/zinc/20/25/58/136202558.db2.gz RDFLVIUMUOWTEP-FXUDXRNXSA-N 2 2 375.391 0.275 40 0 biogenic,in-vitro GCABLP COc1cc(CN2C[C@H](O)[C@@H]([NH+](C)C)C2)ccc1OCC[NH+]1CCOCC1 ZINC000585272948 570241296 /nfs/dbraw/zinc/24/12/96/570241296.db2.gz NPYYBRLDPJBIPN-ROUUACIJSA-N 2 2 379.501 0.513 40 0 GCABLP C[NH+](C)CCNc1nc(N2CCc3ccc(S(N)(=O)=O)cc3C2)cc[nH+]1 ZINC000329054030 212095203 /nfs/dbraw/zinc/09/52/03/212095203.db2.gz VJDSJRDAXQZSKE-UHFFFAOYSA-N 2 2 376.486 0.660 40 0 GCABLP CCOc1cc(C[NH2+]CC[NH2+]CCO)cc(Br)c1OCC(N)=O ZINC000019691207 207148814 /nfs/dbraw/zinc/14/88/14/207148814.db2.gz QDKRPXBWXYPKKO-UHFFFAOYSA-N 2 2 390.278 0.383 40 0 GCABLP CC[NH+]1CCC(C(=O)N2CC3(C2)C[N@H+](CC2CC2)[C@H](C(=O)NC)CO3)CC1 ZINC000249684728 209031914 /nfs/dbraw/zinc/03/19/14/209031914.db2.gz FAVSGWVCTZHBDI-KRWDZBQOSA-N 2 2 378.517 0.156 40 0 GCABLP CC[NH+]1CCC(C(=O)N2CC3(C2)C[N@@H+](CC2CC2)[C@H](C(=O)NC)CO3)CC1 ZINC000249684728 209031920 /nfs/dbraw/zinc/03/19/20/209031920.db2.gz FAVSGWVCTZHBDI-KRWDZBQOSA-N 2 2 378.517 0.156 40 0 GCABLP COc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(Br)c1OCC(N)=O ZINC000022075594 533875366 /nfs/dbraw/zinc/87/53/66/533875366.db2.gz RDIGADSKUQOMNQ-JTQLQIEISA-N 2 2 390.278 0.382 40 0 GCABLP C[NH+](C)CCCNc1nc(NCC[NH+]2CCOCC2)cc(-c2ccccn2)n1 ZINC000329069920 570216791 /nfs/dbraw/zinc/21/67/91/570216791.db2.gz ZBGDRQCURZTDCE-UHFFFAOYSA-N 2 2 385.516 0.490 40 0 GCABLP Cn1ccnc1COc1ccc(C[N@@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)cc1 ZINC000257234911 570487929 /nfs/dbraw/zinc/48/79/29/570487929.db2.gz GVOVOUDRVQXMAU-PMACEKPBSA-N 2 2 385.512 0.792 40 0 GCABLP Cn1ccnc1COc1ccc(C[N@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)cc1 ZINC000257234911 570487931 /nfs/dbraw/zinc/48/79/31/570487931.db2.gz GVOVOUDRVQXMAU-PMACEKPBSA-N 2 2 385.512 0.792 40 0 GCABLP COc1ccc(C[N@H+]2Cc3ncnn3C[C@@H](C(=O)N3CC[NH+](C)CC3)C2)cc1 ZINC000306125015 570936460 /nfs/dbraw/zinc/93/64/60/570936460.db2.gz CEPWSHVBRNGGNR-KRWDZBQOSA-N 2 2 384.484 0.693 40 0 GCABLP COc1ccc(C[N@@H+]2Cc3ncnn3C[C@@H](C(=O)N3CC[NH+](C)CC3)C2)cc1 ZINC000306125015 570936463 /nfs/dbraw/zinc/93/64/63/570936463.db2.gz CEPWSHVBRNGGNR-KRWDZBQOSA-N 2 2 384.484 0.693 40 0 GCABLP