smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CN(CCCc2nnc(CCCN3C[C@@H](C)[NH2+][C@@H](C)C3)n2N)C[C@H](C)[NH2+]1 ZINC000225149893 231033091 /nfs/dbraw/zinc/03/30/91/231033091.db2.gz SPZVINZIPQHRFR-USTZCAOPSA-N 2 0 392.596 0.222 40 0 GCABRP C[NH+](C)CCNc1nc(NCCN2CC[NH+](C)CC2)cc(-c2ccncc2)n1 ZINC000329023951 209157843 /nfs/dbraw/zinc/15/78/43/209157843.db2.gz OWVWRUAEZICMNH-UHFFFAOYSA-N 2 0 384.532 0.015 40 0 GCABRP C[C@@H]1CN(Cc2nnc(CN3C[C@@H](C)[NH2+][C@@H](C)C3)n2-n2cccc2)C[C@@H](C)[NH2+]1 ZINC000225151909 206039128 /nfs/dbraw/zinc/03/91/28/206039128.db2.gz OZNHHHZMMXHYPW-TVFCKZIOSA-N 2 0 386.548 0.755 40 0 GCABRP CN(CC1(O)CCN(c2nccn3cccc23)CC1)C(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC000257286012 206172840 /nfs/dbraw/zinc/17/28/40/206172840.db2.gz PJUJZLGSQIKOKQ-INIZCTEOSA-N 2 0 388.516 0.580 40 0 GCABRP CN(CC[NH+](C)C)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]Cc2cnc3ccccc3c2)[C@@H]1O ZINC000022920774 560092000 /nfs/dbraw/zinc/09/20/00/560092000.db2.gz UIXWIIMZDPANES-SSSFQFABSA-N 2 0 386.496 0.671 40 0 biogenic,in-vitro GCABRP C[C@H]1CCC[NH+](C[C@H](O)CN2CCN(C[C@H](O)C[N@H+]3CCC[C@H](C)C3)CC2)C1 ZINC000022580637 570322316 /nfs/dbraw/zinc/32/23/16/570322316.db2.gz ALWBJNQJXWWQBC-MYGLTJDJSA-N 2 0 396.620 0.790 40 0 GCABRP CC1=[NH+]CCN1CCNC(=O)c1ccc(C(=O)NCCN2CC[NH+]=C2C)cc1 ZINC000001703247 209337621 /nfs/dbraw/zinc/33/76/21/209337621.db2.gz CMZOFLJELVCKCU-UHFFFAOYSA-N 2 0 384.484 0.614 40 0 GCABRP C[NH2+][C@H]1CC2(CCN(C(=O)c3cccc(OCC[NH3+])c3)CC2)OC[C@]1(C)O ZINC000257319107 212024069 /nfs/dbraw/zinc/02/40/69/212024069.db2.gz VQUASNDUGOPHAC-HKUYNNGSSA-N 2 0 377.485 0.758 40 0 GCABRP COCC(=O)N[C@@H]1CN(Cc2ccc(OCCC[NH+](C)C)c(OC)c2)C[C@H]1O ZINC000257203721 570486490 /nfs/dbraw/zinc/48/64/90/570486490.db2.gz ARIZVPHGQGULKP-IAGOWNOFSA-N 2 0 395.500 0.333 40 0 GCABRP COc1ccc(OC)c2c(NCC[NH2+]CCO)cc(NCC[NH2+]CCO)nc12 ZINC000031960982 570507669 /nfs/dbraw/zinc/50/76/69/570507669.db2.gz JWWNFHOHMRBDPX-UHFFFAOYSA-N 2 0 393.488 0.240 40 0 GCABRP CNC(=O)C[NH2+]C[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCN(C)CC2)CC1 ZINC000257274865 206172223 /nfs/dbraw/zinc/17/22/23/206172223.db2.gz NMYBQDJJPCQXOA-ONTIZHBOSA-N 2 0 388.556 0.811 40 0 GCABRP CC(=O)NC1CC[NH+](C[C@@]2(O)CCCN(C(=O)C3CC[NH2+]CC3)CC2)CC1 ZINC000257234843 206164038 /nfs/dbraw/zinc/16/40/38/206164038.db2.gz GVIIPYOZOJWPAI-HXUWFJFHSA-N 2 0 380.533 0.330 40 0 GCABRP C[NH+](C)CCCNc1nc(NCCN2CC[NH+](C)CC2)cc(-c2ccccn2)n1 ZINC000329014745 570212592 /nfs/dbraw/zinc/21/25/92/570212592.db2.gz MXHGGSZDNBMIMQ-UHFFFAOYSA-N 2 0 398.559 0.405 40 0 GCABRP C[N@H+](CCc1ccccc1)[C@H]1[C@@H](CNC2CC[NH+](C)CC2)O[C@@H](CO)[C@H]1O ZINC000020465821 575368591 /nfs/dbraw/zinc/36/85/91/575368591.db2.gz JLGLSMMKNGJJGG-IVAOSVALSA-N 2 0 377.529 0.334 40 0 biogenic,in-vitro GCABRP [NH3+]CCOc1ccc(C(=O)N[C@@H]2CCCC[C@@H]([NH+]3CCOCC3)[C@@H]2O)cc1 ZINC000257334902 212026354 /nfs/dbraw/zinc/02/63/54/212026354.db2.gz YHVAWNIQXBYRMR-GUDVDZBRSA-N 2 0 377.485 0.758 40 0 GCABRP C[NH+](C)CCCNc1nc(NCCN2CC[NH+](C)CC2)cc(-c2cccnc2)n1 ZINC000329067746 570216395 /nfs/dbraw/zinc/21/63/95/570216395.db2.gz YKQBXJJWHSNLBM-UHFFFAOYSA-N 2 0 398.559 0.405 40 0 GCABRP Cc1ccc(C)n1-n1c(CN2CCN(C)CC2)nnc1CN1CCN(C)CC1 ZINC000225151857 570552112 /nfs/dbraw/zinc/55/21/12/570552112.db2.gz LCTMYIIYKIFCPV-UHFFFAOYSA-N 2 0 386.548 0.503 40 0 GCABRP C[C@@H]1CN(Cc2nnc(CN3C[C@H](C)[NH2+][C@@H](C)C3)n2-n2cccc2)C[C@H](C)[NH2+]1 ZINC000225152024 570552318 /nfs/dbraw/zinc/55/23/18/570552318.db2.gz OZNHHHZMMXHYPW-XLAORIBOSA-N 2 0 386.548 0.755 40 0 GCABRP COCCN1C(=O)[C@H]2C[N@H+](C)CCN2C12CC[NH+](Cc1ccc(C)nc1)CC2 ZINC001772595222 1187052081 /nfs/dbraw/zinc/05/20/81/1187052081.db2.gz DFFBDIVALCENND-LJQANCHMSA-N 2 0 387.528 0.787 40 0 GCABRP COc1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)ccc1OCCC[NH+](C)C ZINC000585271315 570239703 /nfs/dbraw/zinc/23/97/03/570239703.db2.gz FAQQFQGSHVVGGG-OALUTQOASA-N 2 0 393.528 0.903 40 0 GCABRP CN1CCN(C[C@]2(O)CC[N@H+](Cc3ccc(OCC[NH+](C)C)cc3)C2)CC1 ZINC000585272874 570241715 /nfs/dbraw/zinc/24/17/15/570241715.db2.gz NGVSDHTZPXJYNS-OAQYLSRUSA-N 2 0 376.545 0.811 40 0 GCABRP COc1cc(C[NH2+][C@@H]2C[C@@H](O)CN(C(C)=O)C[C@H]2O)ccc1OCC[NH+](C)C ZINC000585272186 570242296 /nfs/dbraw/zinc/24/22/96/570242296.db2.gz JLWRJTJVJMALFP-KZNAEPCWSA-N 2 0 395.500 0.068 40 0 GCABRP O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]CCC[NH+]2CCCC2)C1 ZINC000585291356 570259764 /nfs/dbraw/zinc/25/97/64/570259764.db2.gz NZYLQDBXFOQMAC-CTNGQTDRSA-N 2 0 375.513 0.629 40 0 GCABRP Cn1nc(CC(=O)N(CC[NH+](C)C)C2CC[NH+](C)CC2)c2ccccc2c1=O ZINC000012360972 570645588 /nfs/dbraw/zinc/64/55/88/570645588.db2.gz XADADAJSLQEGPV-UHFFFAOYSA-N 2 0 385.512 0.960 40 0 GCABRP CN1CC[NH+]([C@H]2CC[C@](CNC(=O)CC[NH3+])(c3ccccc3)CC[C@@H]2O)CC1 ZINC000257298166 212020539 /nfs/dbraw/zinc/02/05/39/212020539.db2.gz RKLIRURIDGODBD-ONTIZHBOSA-N 2 0 388.556 0.940 40 0 GCABRP C[NH+](C)CCCNc1nc(NCCN2CC[NH+](C)CC2)cc(-c2ccncc2)n1 ZINC000329003482 209155380 /nfs/dbraw/zinc/15/53/80/209155380.db2.gz KOBDZFCCQANMSZ-UHFFFAOYSA-N 2 0 398.559 0.405 40 0 GCABRP CN1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3CC(C)(C)C)[N@@H+]2C)CC1 ZINC000022923491 560091962 /nfs/dbraw/zinc/09/19/62/560091962.db2.gz XQVDPIKSXKMCFD-SCTDSRPQSA-N 2 0 393.576 0.460 40 0 biogenic,in-vitro GCABRP COc1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)ccc1OCC[NH+](C)C ZINC000585273014 570241406 /nfs/dbraw/zinc/24/14/06/570241406.db2.gz OLWLIIDNRQZVLJ-ROUUACIJSA-N 2 0 379.501 0.513 40 0 GCABRP [NH3+]CCCC[C@H]([NH3+])C(=O)N1CCC[C@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1 ZINC000585285778 570255195 /nfs/dbraw/zinc/25/51/95/570255195.db2.gz RUYCPNUEVZOUEF-NYUBLWNDSA-N 2 0 388.512 0.674 40 0 GCABRP C[NH+](C)CC(=O)N1CCC2(CC1)N(Cc1ccccc1)C(=O)[C@H]1C[N@@H+](C)CCN12 ZINC001772595437 1187054292 /nfs/dbraw/zinc/05/42/92/1187054292.db2.gz WVNIRYXJMAJXLY-LJQANCHMSA-N 2 0 399.539 0.525 40 0 GCABRP C[C@@H]1CN(CCCc2nnc(CCCN3C[C@H](C)[NH2+][C@@H](C)C3)n2N)C[C@@H](C)[NH2+]1 ZINC000225149932 231033273 /nfs/dbraw/zinc/03/32/73/231033273.db2.gz SPZVINZIPQHRFR-BALXVJCKSA-N 2 0 392.596 0.222 40 0 GCABRP C[NH+](C)CCn1nc2n(c(=O)c1=O)CCC21CC[NH+](Cc2ccccn2)CC1 ZINC000306130154 212047860 /nfs/dbraw/zinc/04/78/60/212047860.db2.gz IXRSPMVILPTMIS-UHFFFAOYSA-N 2 0 384.484 0.299 40 0 GCABRP C[C@@H]1CN(CCCc2nnc(CCCN3C[C@@H](C)[NH2+][C@@H](C)C3)n2N)C[C@@H](C)[NH2+]1 ZINC000225149853 231033098 /nfs/dbraw/zinc/03/30/98/231033098.db2.gz SPZVINZIPQHRFR-TVFCKZIOSA-N 2 0 392.596 0.222 40 0 GCABRP C[C@@H]1CCC[NH+](C[C@H](O)CN2CCN(C[C@H](O)C[N@H+]3CCC[C@H](C)C3)CC2)C1 ZINC000023480259 570324815 /nfs/dbraw/zinc/32/48/15/570324815.db2.gz ALWBJNQJXWWQBC-COPRSSIGSA-N 2 0 396.620 0.790 40 0 GCABRP C[NH2+]CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H]([NH+]2CCOCC2)CC1 ZINC000257259235 209062275 /nfs/dbraw/zinc/06/22/75/209062275.db2.gz KXLDCWDCJYKOTR-SFHLNBCPSA-N 2 0 375.513 0.896 40 0 GCABRP NC(=O)C1CC[NH+](CCC(=O)N2CCC[C@](O)(C[NH+]3CCCC3)CC2)CC1 ZINC000257338681 209079127 /nfs/dbraw/zinc/07/91/27/209079127.db2.gz YYMQCLJWOPOCDF-HXUWFJFHSA-N 2 0 380.533 0.413 40 0 GCABRP C[NH+](C)CCCNc1nc(NCCN2CC[NH+](C)CC2)cc(C(F)(F)F)n1 ZINC000328984469 212092540 /nfs/dbraw/zinc/09/25/40/212092540.db2.gz HMRLWDHYBYPLOB-UHFFFAOYSA-N 2 0 389.470 0.362 40 0 GCABRP C[NH+](C)CCNc1nc(NCCN2CC[NH+](C)CC2)cc(-c2ccccc2)n1 ZINC000328955926 212090934 /nfs/dbraw/zinc/09/09/34/212090934.db2.gz AEDCTDDSUFJLOU-UHFFFAOYSA-N 2 0 383.544 0.620 40 0 GCABRP C[NH+](C)CCNc1nc(NCCN2CC[NH+](C)CC2)cc(-c2ccccn2)n1 ZINC000328969886 212090526 /nfs/dbraw/zinc/09/05/26/212090526.db2.gz DFLUBOZINLTMPO-UHFFFAOYSA-N 2 0 384.532 0.015 40 0 GCABRP CN(C)C(=O)[C@H](c1ccccc1)C1(O)[C@H](C[NH+](C)C)CN(C)C[C@H]1C[NH+](C)C ZINC000004962020 220801009 /nfs/dbraw/zinc/80/10/09/220801009.db2.gz NCMASPPTUFNNND-AQNXPRMDSA-N 2 0 390.572 0.891 40 0 GCABRP CN1CCN(C[C@@]2(O)CC[N@H+](Cc3ccc(OCC[NH+](C)C)cc3)C2)CC1 ZINC000585272866 570241692 /nfs/dbraw/zinc/24/16/92/570241692.db2.gz NGVSDHTZPXJYNS-NRFANRHFSA-N 2 0 376.545 0.811 40 0 GCABRP [NH3+]CCCC[C@H]([NH3+])C(=O)N1CCC[C@@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1 ZINC000585285782 570255377 /nfs/dbraw/zinc/25/53/77/570255377.db2.gz RUYCPNUEVZOUEF-TWFHAPMSSA-N 2 0 388.512 0.674 40 0 GCABRP C[NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]C)cc2)cc1 ZINC000001580995 570265333 /nfs/dbraw/zinc/26/53/33/570265333.db2.gz CPLKAMPBYFFBSY-UHFFFAOYSA-N 2 0 390.465 0.835 40 0 GCABRP [NH3+]CC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCC(O)CC2)CC1 ZINC000257258310 570771417 /nfs/dbraw/zinc/77/14/17/570771417.db2.gz KTHPAVQBVLMQSV-ZJOUEHCJSA-N 2 0 375.513 0.760 40 0 GCABRP CC(=O)NC1CC[NH+](C[C@@]2(O)CCCN(C(=O)CC[NH+]3CCCC3)CC2)CC1 ZINC000257292134 222770973 /nfs/dbraw/zinc/77/09/73/222770973.db2.gz QKDFQHRGDIWABN-OAQYLSRUSA-N 2 0 394.560 0.816 40 0 GCABRP [NH3+]CCCC[C@H]([NH3+])C(=O)NCC1(O)CCN(c2ccnc3ccncc32)CC1 ZINC000257290688 209068120 /nfs/dbraw/zinc/06/81/20/209068120.db2.gz QDYFSOQFKKCGDJ-INIZCTEOSA-N 2 0 386.500 0.534 40 0 GCABRP NC(=O)C1CC[NH+](CCC(=O)N2CCC[C@@](O)(C[NH+]3CCCC3)CC2)CC1 ZINC000257338680 209078385 /nfs/dbraw/zinc/07/83/85/209078385.db2.gz YYMQCLJWOPOCDF-FQEVSTJZSA-N 2 0 380.533 0.413 40 0 GCABRP C[C@@H]1CN(Cc2nnc(CN3C[C@@H](C)[NH2+][C@@H](C)C3)n2-n2cccc2)C[C@H](C)[NH2+]1 ZINC000225151952 570552179 /nfs/dbraw/zinc/55/21/79/570552179.db2.gz OZNHHHZMMXHYPW-USTZCAOPSA-N 2 0 386.548 0.755 40 0 GCABRP Cc1nc(NCC[NH+](C)C)cc(N2CCc3ccc(S(N)(=O)=O)cc3C2)[nH+]1 ZINC000329065106 206244766 /nfs/dbraw/zinc/24/47/66/206244766.db2.gz XPQUMPXMJXVSTA-UHFFFAOYSA-N 2 0 390.513 0.969 40 0 GCABRP C[NH+](C)CCNc1nc(NCCN2CC[NH+](C)CC2)cc(-c2cccnc2)n1 ZINC000329030347 206240981 /nfs/dbraw/zinc/24/09/81/206240981.db2.gz QDDRTWOWTGLQBD-UHFFFAOYSA-N 2 0 384.532 0.015 40 0 GCABRP CN(C)C(=O)[C@H](c1ccccc1)C1(O)[C@@H](C[NH+](C)C)CN(C)C[C@@H]1C[NH+](C)C ZINC000004962021 220801868 /nfs/dbraw/zinc/80/18/68/220801868.db2.gz NCMASPPTUFNNND-UFYCRDLUSA-N 2 0 390.572 0.891 40 0 GCABRP COc1nc(C)c(CC(=O)N(CC[NH+](C)C)C2CC[NH+](C)CC2)c(OC)n1 ZINC000012238262 221171456 /nfs/dbraw/zinc/17/14/56/221171456.db2.gz JISRTGGOIJBTKO-UHFFFAOYSA-N 2 0 379.505 0.829 40 0 GCABRP CC(=O)NC1CC[NH+](C[C@]2(O)CCCN(C(=O)CC[NH+]3CCCC3)CC2)CC1 ZINC000257292133 209068294 /nfs/dbraw/zinc/06/82/94/209068294.db2.gz QKDFQHRGDIWABN-NRFANRHFSA-N 2 0 394.560 0.816 40 0 GCABRP COc1cc(C[N@@H+]2C[C@H](O)C[C@@H](NC(C)=O)[C@H](O)C2)ccc1OCC[NH+](C)C ZINC000257249469 570487865 /nfs/dbraw/zinc/48/78/65/570487865.db2.gz JIMZRDUVBBRULM-KZNAEPCWSA-N 2 0 395.500 0.068 40 0 GCABRP C[C@@H]1CN(Cc2nnc(CN3C[C@H](C)[NH2+][C@@H](C)C3)n2-n2cccc2)C[C@@H](C)[NH2+]1 ZINC000225151989 570552134 /nfs/dbraw/zinc/55/21/34/570552134.db2.gz OZNHHHZMMXHYPW-BALXVJCKSA-N 2 0 386.548 0.755 40 0 GCABRP CC(=O)NC1CC[NH+](C[C@]2(O)CCCN(C(=O)C3CC[NH2+]CC3)CC2)CC1 ZINC000257234842 570766448 /nfs/dbraw/zinc/76/64/48/570766448.db2.gz GVIIPYOZOJWPAI-FQEVSTJZSA-N 2 0 380.533 0.330 40 0 GCABRP COc1cc(C[N@@H+]2CC[C@](O)(CN3CCOCC3)C2)ccc1OCC[NH+](C)C ZINC000585273503 570242147 /nfs/dbraw/zinc/24/21/47/570242147.db2.gz QFQYUMRCEKACLX-NRFANRHFSA-N 2 0 393.528 0.905 40 0 GCABRP CN(C)C(=O)[C@H](c1ccccc1)C1(O)[C@@H](C[NH+](C)C)CN(C)C[C@H]1C[NH+](C)C ZINC000004962019 570420224 /nfs/dbraw/zinc/42/02/24/570420224.db2.gz NCMASPPTUFNNND-KIVGGJHMSA-N 2 0 390.572 0.891 40 0 GCABRP C[N@@H+]1[C@H]2C[C@@]3(C)[C@@H]1CC[C@@H](CN(C(=O)CC[NH+]1CCC(C(N)=O)CC1)C2)[C@H]3O ZINC000257225227 570763580 /nfs/dbraw/zinc/76/35/80/570763580.db2.gz FFJCBDNQNGVFRI-NUSWNUBNSA-N 2 0 392.544 0.266 40 0 GCABRP C[NH+](C)CCNC(=O)c1nnc2n1C1(CC[NH+](Cc3ccco3)CC1)COC2 ZINC000306132587 570940342 /nfs/dbraw/zinc/94/03/42/570940342.db2.gz LMZQBBHCGIDZLP-UHFFFAOYSA-N 2 0 388.472 0.684 40 0 GCABRP C[C@@H]1CN(CCCc2nnc(CCCN3C[C@H](C)[NH2+][C@@H](C)C3)n2N)C[C@H](C)[NH2+]1 ZINC000225149968 231033007 /nfs/dbraw/zinc/03/30/07/231033007.db2.gz SPZVINZIPQHRFR-XLAORIBOSA-N 2 0 392.596 0.222 40 0 GCABRP COc1cc(C[N@@H+]2CC[C@@](O)(CN3CCOCC3)C2)ccc1OCC[NH+](C)C ZINC000585273511 570242171 /nfs/dbraw/zinc/24/21/71/570242171.db2.gz QFQYUMRCEKACLX-OAQYLSRUSA-N 2 0 393.528 0.905 40 0 GCABRP