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(c2ccc(CNS(=O)(=O)C3CNC3)cc2F)C[C@H](C)O1 ZINC000923592524 667854588 /nfs/dbraw/zinc/85/45/88/667854588.db2.gz QGJJZEJDAVGHLI-RYUDHWBXSA-N 0 3 357.451 0.831 10 10 FCCEHN CNC(=O)CCOC1CC[NH+](Cc2cc3c(cc2[O-])OC[C@H]3O)CC1 ZINC000768462563 668083286 /nfs/dbraw/zinc/08/32/86/668083286.db2.gz AFNQDXWWLLDEOO-MRXNPFEDSA-N 0 3 350.415 0.935 10 10 FCCEHN CS(=O)(=O)Nc1ccc(O)c(C(=O)NC[C@H]2CCCCN2CCO)c1 ZINC000833558815 669935140 /nfs/dbraw/zinc/93/51/40/669935140.db2.gz FYUSSRFBDJNREN-CYBMUJFWSA-N 0 3 371.459 0.340 10 10 FCCEHN CN(C)c1ccc([C@H](N)CNS(=O)(=O)CCCS(C)(=O)=O)cc1 ZINC000842784697 670731318 /nfs/dbraw/zinc/73/13/18/670731318.db2.gz KZIATDOKBYVNKL-CQSZACIVSA-N 0 3 363.505 0.107 10 10 FCCEHN O=C(NCc1ccc(N2CCC(O)CC2)cc1)N1CCOC2(CNC2)C1 ZINC000851680390 1209510204 /nfs/dbraw/zinc/51/02/04/1209510204.db2.gz IZHMOXZTACMUAU-UHFFFAOYSA-N 0 3 360.458 0.532 10 10 FCCEHN COc1ccc(N2CC[C@H](NC(=O)[C@H]3CC(=O)N(CCN(C)C)C3)C2)cc1 ZINC000855232652 1209662812 /nfs/dbraw/zinc/66/28/12/1209662812.db2.gz WGTPGJCLAPGPJX-HOTGVXAUSA-N 0 3 374.485 0.800 10 10 FCCEHN CNC(=O)NC[C@H]1CN(Cc2ccc(N3CCN(C)CC3)cc2)CCO1 ZINC000862458715 1209913002 /nfs/dbraw/zinc/91/30/02/1209913002.db2.gz HWPLYPATEOYHRB-SFHVURJKSA-N 0 3 361.490 0.568 10 10 FCCEHN CCN(Cc1ccc(N(C)C)cc1)C(=O)C(=O)N1CCNCCNCC1 ZINC000926287953 1211526882 /nfs/dbraw/zinc/52/68/82/1211526882.db2.gz HGWUVEXOOCSLSM-UHFFFAOYSA-N 0 3 361.490 0.123 10 10 FCCEHN COc1ccc(N2CC[C@H](CNC(=O)N3CCN4C[C@H](O)C[C@H]4C3)C2)cc1 ZINC000847386918 1245336871 /nfs/dbraw/zinc/33/68/71/1245336871.db2.gz IQCYKIFMAYVIMJ-BPQIPLTHSA-N 0 3 374.485 0.982 10 10 FCCEHN Cc1cc(Cl)cc(CN[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1O ZINC000271841030 488549527 /nfs/dbraw/zinc/54/95/27/488549527.db2.gz GTINGIXQCDACIX-GJZGRUSLSA-N 0 3 374.890 0.941 10 10 FCCEHN CO[C@@]1(CNCc2ccc(N3CCOCC3)c(F)c2)CCS(=O)(=O)C1 ZINC000922614490 667667622 /nfs/dbraw/zinc/66/76/22/667667622.db2.gz CQXTYRZFFKRXLB-QGZVFWFLSA-N 0 3 372.462 0.956 10 10 FCCEHN CN(C(=O)c1cc(NS(C)(=O)=O)ccc1O)[C@H]1CN2CCC1CC2 ZINC000769815603 668155322 /nfs/dbraw/zinc/15/53/22/668155322.db2.gz LCDQQSGADOFQHL-AWEZNQCLSA-N 0 3 353.444 0.930 10 10 FCCEHN CC[NH+](CC)CC[C@H](CO)NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000798143747 669212163 /nfs/dbraw/zinc/21/21/63/669212163.db2.gz HURFVIQNUYVJTO-CYBMUJFWSA-N 0 3 373.475 0.586 10 10 FCCEHN CN(C)CCN(C[C@@H]1CCCO1)C(=O)C(=O)N1Cc2cccc(O)c2C1 ZINC001332003487 1266314592 /nfs/dbraw/zinc/31/45/92/1266314592.db2.gz MRBKIAHINDDNCZ-HNNXBMFYSA-N 0 3 361.442 0.804 10 10 FCCEHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)N[C@H]2[C@@H]3COC[C@@H]32)N(C)C)cc1 ZINC001333308453 1266575136 /nfs/dbraw/zinc/57/51/36/1266575136.db2.gz NAMBIAJVVBFORM-TWMKSMIVSA-N 0 3 360.458 0.233 10 10 FCCEHN C[N@@H+]1C[C@@H]2CC[C@H](NC(=O)c3cc(NS(C)(=O)=O)ccc3[O-])[C@@H]2C1 ZINC001529330064 1267054539 /nfs/dbraw/zinc/05/45/39/1267054539.db2.gz XXEGSYUEKNWDBN-GDLCADMTSA-N 0 3 353.444 0.834 10 10 FCCEHN C[N@H+]1C[C@@H]2CC[C@H](NC(=O)c3cc(NS(C)(=O)=O)ccc3[O-])[C@@H]2C1 ZINC001529330064 1267054550 /nfs/dbraw/zinc/05/45/50/1267054550.db2.gz XXEGSYUEKNWDBN-GDLCADMTSA-N 0 3 353.444 0.834 10 10 FCCEHN COCCN(C)CCN1C[C@H](NC(=O)c2ccc(C)c(O)c2O)CC1=O ZINC001642000335 1282987348 /nfs/dbraw/zinc/98/73/48/1282987348.db2.gz GRRPNSLPKFWILU-CYBMUJFWSA-N 0 3 365.430 0.315 10 10 FCCEHN CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CC([NH2+]C3CCOCC3)C2)c1 ZINC001644780016 1290984763 /nfs/dbraw/zinc/98/47/63/1290984763.db2.gz JCYMKQIUJWMXNB-UHFFFAOYSA-N 0 3 369.443 0.357 10 10 FCCEHN CNC(=O)CCOC1CC[NH+](Cc2cc3c(cc2[O-])OC[C@@H]3O)CC1 ZINC000768462557 668083398 /nfs/dbraw/zinc/08/33/98/668083398.db2.gz AFNQDXWWLLDEOO-INIZCTEOSA-N 0 3 350.415 0.935 10 10 FCCEHN CN(C)c1ccc([C@@H](N)CNS(=O)(=O)CCCS(C)(=O)=O)cc1 ZINC000842784691 670731382 /nfs/dbraw/zinc/73/13/82/670731382.db2.gz KZIATDOKBYVNKL-AWEZNQCLSA-N 0 3 363.505 0.107 10 10 FCCEHN COc1ccc(N2CC[C@@H](CNC(=O)N3CCOC4(CNC4)C3)C2)cc1 ZINC000818655953 1203142240 /nfs/dbraw/zinc/14/22/40/1203142240.db2.gz SNRHJPFHFMYCEU-HNNXBMFYSA-N 0 3 360.458 0.905 10 10 FCCEHN CNC(=O)NC[C@@H]1CN(Cc2ccc(N3CCN(C)CC3)cc2)CCO1 ZINC000862458714 1209913185 /nfs/dbraw/zinc/91/31/85/1209913185.db2.gz HWPLYPATEOYHRB-GOSISDBHSA-N 0 3 361.490 0.568 10 10 FCCEHN CN1CCN(c2ccc(CN3CCN(c4nccnn4)CC3)cc2)CC1 ZINC000862442873 1209913213 /nfs/dbraw/zinc/91/32/13/1209913213.db2.gz KPXSDRZTHQVWHZ-UHFFFAOYSA-N 0 3 353.474 0.946 10 10 FCCEHN CCCN1CC[C@H](NC(=O)C(=O)N[C@H]2CCN(c3ccc(OC)cc3)C2)C1 ZINC000830454328 1222474397 /nfs/dbraw/zinc/47/43/97/1222474397.db2.gz HSGFDGHXBCCHCI-HOTGVXAUSA-N 0 3 374.485 0.991 10 10 FCCEHN COc1ccc(CNC/C=C\CNC(=O)[C@H]2CC[C@@H](C(N)=O)O2)cc1C ZINC001497672964 1263946130 /nfs/dbraw/zinc/94/61/30/1263946130.db2.gz BPZMNWGYFPXEPB-OPCNFVSTSA-N 0 3 361.442 0.799 10 10 FCCEHN COc1ccc(N2CCN(C[C@@H](O)CN(C)CCn3cnnc3)CC2)cc1 ZINC001654685594 1291426140 /nfs/dbraw/zinc/42/61/40/1291426140.db2.gz HBTXFLAFDDWKPZ-SFHVURJKSA-N 0 3 374.489 0.402 10 10 FCCEHN CN(C)c1ccc([C@@H](CNC(=O)NCCCS(N)(=O)=O)N(C)C)cc1 ZINC001252425469 857806544 /nfs/dbraw/zinc/80/65/44/857806544.db2.gz ORNFPTVFZGUQBZ-OAHLLOKOSA-N 0 3 371.507 0.333 10 10 FCCEHN COC(=O)CC[C@@H](N)C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000827363980 1216592165 /nfs/dbraw/zinc/59/21/65/1216592165.db2.gz CAYPGHBQMSNGCU-OAHLLOKOSA-N 0 3 367.421 0.684 10 10 FCCEHN CC(=O)N1CCN(c2ccc(CNC(=O)C(N)C(F)(F)F)cc2)CC1 ZINC000832172422 669888906 /nfs/dbraw/zinc/88/89/06/669888906.db2.gz GHJRGMPRLKKLGP-CQSZACIVSA-N 0 3 358.364 0.861 10 10 FCCEHN CN(CCC[NH+](C)C)CCNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000855415175 671641899 /nfs/dbraw/zinc/64/18/99/671641899.db2.gz SOWCHTORLSLFOX-UHFFFAOYSA-N 0 3 372.491 0.377 10 10 FCCEHN CCOC(=O)c1cnn2c1[nH]c(CN1C[C@@H](C(N)=O)CC[C@H]1C)cc2=O ZINC000729266968 1191197810 /nfs/dbraw/zinc/19/78/10/1191197810.db2.gz UOPBGNGFTKQGRM-MNOVXSKESA-N 0 3 361.402 0.697 10 10 FCCEHN O[C@@H](CNCc1cc(F)c(N2CCOCC2)c(F)c1)CN1CCOCC1 ZINC000819361328 1203155690 /nfs/dbraw/zinc/15/56/90/1203155690.db2.gz OWOIKPOHXUAKMF-HNNXBMFYSA-N 0 3 371.428 0.584 10 10 FCCEHN CN(C)c1ccc([C@H](CNC(=O)Cn2cnc([N+](=O)[O-])n2)N(C)C)cc1 ZINC001618636103 1289924720 /nfs/dbraw/zinc/92/47/20/1289924720.db2.gz UHRVFWGUIDSAQQ-AWEZNQCLSA-N 0 3 361.406 0.671 10 10 FCCEHN C[C@@H](CO)[C@H](C)NCC(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000295686961 489194663 /nfs/dbraw/zinc/19/46/63/489194663.db2.gz HVLJUDCNHBUTHB-KBPBESRZSA-N 0 3 353.438 0.885 10 10 FCCEHN C[C@@H]1CN(c2ccc(CNS(=O)(=O)C3CNC3)cc2F)C[C@@H](C)O1 ZINC000923592528 667854480 /nfs/dbraw/zinc/85/44/80/667854480.db2.gz QGJJZEJDAVGHLI-VXGBXAGGSA-N 0 3 357.451 0.831 10 10 FCCEHN COc1cc([N+](=O)[O-])c(N2CCN(CCN(C)C)C(=O)C2)cc1OC ZINC000845636227 671029831 /nfs/dbraw/zinc/02/98/31/671029831.db2.gz UONSFICNCICLSH-UHFFFAOYSA-N 0 3 352.391 0.822 10 10 FCCEHN O=C(NCc1ccc(N2CCOCC2)c(F)c1)N1CCOC2(CNC2)C1 ZINC000841712094 1191227831 /nfs/dbraw/zinc/22/78/31/1191227831.db2.gz LSMDLPLWUUOEPM-UHFFFAOYSA-N 0 3 364.421 0.546 10 10 FCCEHN COc1ccc(N2CCN(C(=O)CN3CCNC[C@@](C)(F)C3)CC2)cc1 ZINC000844225346 1204380504 /nfs/dbraw/zinc/38/05/04/1204380504.db2.gz OAXPLPAGTNVUMU-LJQANCHMSA-N 0 3 364.465 0.977 10 10 FCCEHN COc1ccc(N2CC[C@@H](NC(=O)C(=O)NCCN(C)C3CC3)C2)cc1 ZINC000827457467 1216603367 /nfs/dbraw/zinc/60/33/67/1216603367.db2.gz YHIPAUCMZLATAT-CQSZACIVSA-N 0 3 360.458 0.601 10 10 FCCEHN O=C(NCc1ccc(N2CCOCC2)cc1)N1CCN2C[C@H](O)C[C@H]2C1 ZINC000847294391 1245332916 /nfs/dbraw/zinc/33/29/16/1245332916.db2.gz BDVULMPLTCFHBT-ZWKOTPCHSA-N 0 3 360.458 0.484 10 10 FCCEHN C[C@H](CNC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C)S(N)(=O)=O ZINC001479533440 1263241165 /nfs/dbraw/zinc/24/11/65/1263241165.db2.gz HWUZNOHPNKTJJK-DOMZBBRYSA-N 0 3 371.507 0.332 10 10 FCCEHN COc1ccc(CNC/C=C/CNC(=O)[C@H]2CC[C@@H](C(N)=O)O2)cc1C ZINC001497672963 1263947479 /nfs/dbraw/zinc/94/74/79/1263947479.db2.gz BPZMNWGYFPXEPB-OAZXXZECSA-N 0 3 361.442 0.799 10 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ZINC001499351835 1264025944 /nfs/dbraw/zinc/02/59/44/1264025944.db2.gz GYQJJYAEDIJPHA-JKSUJKDBSA-N 0 3 361.442 0.775 10 10 FCCEHN COCCn1c(N)c(C(=O)CN[C@H](C)c2ccccc2O)c(=O)[nH]c1=O ZINC001655349520 1291465400 /nfs/dbraw/zinc/46/54/00/1291465400.db2.gz LNYRSXNLMZZVEO-SNVBAGLBSA-N 0 3 362.386 0.417 10 10 FCCEHN Cc1cc(Cl)cc(CN[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1O ZINC000271841028 488549313 /nfs/dbraw/zinc/54/93/13/488549313.db2.gz GTINGIXQCDACIX-CABCVRRESA-N 0 3 374.890 0.941 10 10 FCCEHN COc1ccc(N2CCC(NC3CN(S(=O)(=O)N(C)C)C3)CC2)cc1 ZINC000858314839 671758118 /nfs/dbraw/zinc/75/81/18/671758118.db2.gz ZQZKSALGWTZLMS-UHFFFAOYSA-N 0 3 368.503 0.744 10 10 FCCEHN CCOC(=O)c1cnn2c1[nH]c(CN1C[C@@H](C(N)=O)CC[C@@H]1C)cc2=O ZINC000729266969 1187701935 /nfs/dbraw/zinc/70/19/35/1187701935.db2.gz UOPBGNGFTKQGRM-QWRGUYRKSA-N 0 3 361.402 0.697 10 10 FCCEHN COc1ccc(N2CC[C@@H](NC(=O)NCc3nc(C[NH3+])cc(=O)[n-]3)C2)cc1 ZINC000851679095 1209509761 /nfs/dbraw/zinc/50/97/61/1209509761.db2.gz 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CN1CCN(c2ccc(CN3CC[C@@H](NS(C)(=O)=O)C3)cc2)CC1 ZINC000775706396 668227730 /nfs/dbraw/zinc/22/77/30/668227730.db2.gz QKHMXEPEBLZURU-MRXNPFEDSA-N 0 3 352.504 0.562 10 10 FCCEHN O=C(NCc1ccc(N2CCC(O)CC2)cc1)N1CCN2C[C@H](O)C[C@H]2C1 ZINC000823519297 1203261912 /nfs/dbraw/zinc/26/19/12/1203261912.db2.gz GYQBWROUSNICLW-PKOBYXMFSA-N 0 3 374.485 0.608 10 10 FCCEHN CN(C)CCN1CCN(C(=O)NCc2ccc(N3CC=CC3)cc2)CC1=O ZINC000845001943 1204455219 /nfs/dbraw/zinc/45/52/19/1204455219.db2.gz GJQMCTYDUCGOLY-UHFFFAOYSA-N 0 3 371.485 0.978 10 10 FCCEHN COc1ccc(N2CC[C@@H](CNC(=O)N3CCN4C[C@H](O)C[C@H]4C3)C2)cc1 ZINC000847386919 1245336820 /nfs/dbraw/zinc/33/68/20/1245336820.db2.gz IQCYKIFMAYVIMJ-RYQLBKOJSA-N 0 3 374.485 0.982 10 10 FCCEHN CN1C2(CCC2)COC[C@]1(CO)C[NH2+]Cc1cc2c(cc1[O-])OCO2 ZINC000527751984 490756662 /nfs/dbraw/zinc/75/66/62/490756662.db2.gz FAFNSCROGUHFPM-GOSISDBHSA-N 0 3 350.415 0.826 10 10 FCCEHN CNC(=O)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000817284067 1203099329 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