smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CC[N@@H+](C)C1CCN(S(C)(=O)=O)CC1)Cc1ccc(F)cc1 ZINC000160172033 524824752 /nfs/dbraw/zinc/82/47/52/524824752.db2.gz OVNRBGJNSVPAJS-UHFFFAOYSA-N 1 1 357.495 1.613 10 70 FDIEMO O=C(C[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1)NCCCN1CCCCCC1=O ZINC000161036400 525021487 /nfs/dbraw/zinc/02/14/87/525021487.db2.gz OEUBGJQZWTZDQB-XLIONFOSSA-N 1 1 365.518 1.522 10 70 FDIEMO COc1cccc(-c2cc(C(=O)N3CC[N@H+](C[C@@H](C)O)[C@H](C)C3)[nH]n2)c1 ZINC000161200720 525054593 /nfs/dbraw/zinc/05/45/93/525054593.db2.gz KCTYEWXZAQXBNF-ZIAGYGMSSA-N 1 1 358.442 1.612 10 70 FDIEMO COc1cccc(-c2cc(C(=O)N3CC[N@@H+](C[C@@H](C)O)[C@H](C)C3)[nH]n2)c1 ZINC000161200720 525054605 /nfs/dbraw/zinc/05/46/05/525054605.db2.gz KCTYEWXZAQXBNF-ZIAGYGMSSA-N 1 1 358.442 1.612 10 70 FDIEMO CC(C)[N@H+]1CCO[C@H](CN2CCN(Cc3cnc4ccccn34)CC2)C1 ZINC000159957364 524775033 /nfs/dbraw/zinc/77/50/33/524775033.db2.gz CESWDFXHPZKDOT-LJQANCHMSA-N 1 1 357.502 1.561 10 70 FDIEMO O[C@@H](COc1ccccc1)C[NH+]1CCN(Cc2cnc3ccccn23)CC1 ZINC000160099608 524808215 /nfs/dbraw/zinc/80/82/15/524808215.db2.gz LYJKOMWJZCUZKN-LJQANCHMSA-N 1 1 366.465 1.892 10 70 FDIEMO COCc1nc2n(n1)CCC[C@H]2NC(=O)NC[C@H]1CCC[N@H+]1CC(C)C ZINC000160447110 524892586 /nfs/dbraw/zinc/89/25/86/524892586.db2.gz KLVLJKQVRJOKLW-HUUCEWRRSA-N 1 1 364.494 1.679 10 70 FDIEMO NC(=O)CCN(Cc1ccccc1)C(=O)C[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000160876266 524988697 /nfs/dbraw/zinc/98/86/97/524988697.db2.gz IPRSVSRHVODRPX-NQIIRXRSSA-N 1 1 373.497 1.518 10 70 FDIEMO COCC[N@@H+]1CCN(C(=O)Nc2ccc(-c3ncn(C)n3)cc2)C[C@H]1C ZINC000161060348 525025603 /nfs/dbraw/zinc/02/56/03/525025603.db2.gz VJZUEKCRJNKLFN-CQSZACIVSA-N 1 1 358.446 1.667 10 70 FDIEMO COCC[N@H+]1CCN(C(=O)Nc2ccc(-c3ncn(C)n3)cc2)C[C@H]1C ZINC000161060348 525025607 /nfs/dbraw/zinc/02/56/07/525025607.db2.gz VJZUEKCRJNKLFN-CQSZACIVSA-N 1 1 358.446 1.667 10 70 FDIEMO CC[C@@H]1CN(C(=O)Nc2ccc(-c3ncn(C)n3)cc2)CC[N@H+]1C[C@@H](C)O ZINC000161080372 525028439 /nfs/dbraw/zinc/02/84/39/525028439.db2.gz NODXACCJKLIHQE-RHSMWYFYSA-N 1 1 372.473 1.791 10 70 FDIEMO CCC(CC)(C[NH3+])C(=O)N1CCN(C[C@H]2CN(C(C)C)CCO2)CC1 ZINC000161303589 525076252 /nfs/dbraw/zinc/07/62/52/525076252.db2.gz RFHAASZRVBWJAY-KRWDZBQOSA-N 1 1 354.539 1.005 10 70 FDIEMO C[C@@H]1C[N@@H+](CC2CCN(C(=O)C(C)(C)C)CC2)C[C@@H]1N1CCOCC1 ZINC000160078235 524804051 /nfs/dbraw/zinc/80/40/51/524804051.db2.gz UIYUTZIBDWPQRS-AEFFLSMTSA-N 1 1 351.535 1.924 10 70 FDIEMO COCc1csc(NC(=O)N2CCC[N@H+](Cc3cnn(C)c3)CC2)n1 ZINC000160186488 524827558 /nfs/dbraw/zinc/82/75/58/524827558.db2.gz AJECQCCTIYSRPC-UHFFFAOYSA-N 1 1 364.475 1.763 10 70 FDIEMO COCc1csc(NC(=O)N2CCC[N@@H+](Cc3cnn(C)c3)CC2)n1 ZINC000160186488 524827568 /nfs/dbraw/zinc/82/75/68/524827568.db2.gz AJECQCCTIYSRPC-UHFFFAOYSA-N 1 1 364.475 1.763 10 70 FDIEMO CC[C@@H]1CCCC[N@H+]1CCNC(=O)N[C@@H]1CCCn2nc(COC)nc21 ZINC000160473191 524897736 /nfs/dbraw/zinc/89/77/36/524897736.db2.gz ZPPLGTHINGHKAJ-HUUCEWRRSA-N 1 1 364.494 1.823 10 70 FDIEMO CC(C)[N@@H+]1C[C@H](NC(=O)CNC(=O)c2cnc3ccccc3c2O)[C@@H](C)C1 ZINC000161125485 525038429 /nfs/dbraw/zinc/03/84/29/525038429.db2.gz WBLZNABZGRHGIF-GUYCJALGSA-N 1 1 370.453 1.515 10 70 FDIEMO CCN(CCOc1ccc(Br)cc1)C(=O)[C@@H]1COCC[NH2+]1 ZINC000161225836 525060739 /nfs/dbraw/zinc/06/07/39/525060739.db2.gz HSRFVLPWEAJKNU-AWEZNQCLSA-N 1 1 357.248 1.665 10 70 FDIEMO O=C(Nc1ccc(CC[NH+]2CCOCC2)cc1)N[C@@H]1CCc2ncnn2C1 ZINC000161321886 525081373 /nfs/dbraw/zinc/08/13/73/525081373.db2.gz MYYSSIFHLYBFMS-QGZVFWFLSA-N 1 1 370.457 1.289 10 70 FDIEMO Cc1nc2c(c(=O)[nH]n2C)c(C)c1CC(=O)N[C@@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000161337242 525083927 /nfs/dbraw/zinc/08/39/27/525083927.db2.gz GSPBYDRWXKSNBK-XHDPSFHLSA-N 1 1 359.474 1.266 10 70 FDIEMO CCOC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCC[N@H+]2CC(C)C)o1 ZINC000160310470 524855885 /nfs/dbraw/zinc/85/58/85/524855885.db2.gz RBKFMJBCMROOHW-CYBMUJFWSA-N 1 1 358.460 1.855 10 70 FDIEMO O=C1CNC(=O)N1CCC[N@H+]1C[C@@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000161117720 525037116 /nfs/dbraw/zinc/03/71/16/525037116.db2.gz SBHNYKULSQDIDJ-KBPBESRZSA-N 1 1 371.359 1.755 10 70 FDIEMO Cc1nc2c(c(=O)[nH]n2C)c(C)c1CC(=O)N[C@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000161337350 525085323 /nfs/dbraw/zinc/08/53/23/525085323.db2.gz GSPBYDRWXKSNBK-NHYWBVRUSA-N 1 1 359.474 1.266 10 70 FDIEMO CC[N@H+]1CCCC[C@H]1CNC(=O)N[C@@H]1CCCn2nc(COC)nc21 ZINC000160101550 524810435 /nfs/dbraw/zinc/81/04/35/524810435.db2.gz OYHNHESQOJWHMV-UONOGXRCSA-N 1 1 350.467 1.433 10 70 FDIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)CNC(=O)c1ccc(F)c(F)c1 ZINC000160440247 524889841 /nfs/dbraw/zinc/88/98/41/524889841.db2.gz IMYFERBIXZMYKS-CQSZACIVSA-N 1 1 353.413 1.931 10 70 FDIEMO COCc1nc2n(n1)CCC[C@@H]2NC(=O)NCCCNc1ccc(C)c[nH+]1 ZINC000161032795 525020579 /nfs/dbraw/zinc/02/05/79/525020579.db2.gz APRNBOYTDGAYJQ-AWEZNQCLSA-N 1 1 373.461 1.764 10 70 FDIEMO Cc1nn(C)c2[nH]c(=O)c(CCC(=O)N[C@@H]3C[N@@H+](C(C)C)C[C@@H]3C)c(C)c12 ZINC000161141751 525041463 /nfs/dbraw/zinc/04/14/63/525041463.db2.gz YMMBGMTYFVPPHK-BLLLJJGKSA-N 1 1 373.501 1.656 10 70 FDIEMO Cc1nc2nc(N)nn2c(C)c1CCC(=O)N[C@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000161181634 525049214 /nfs/dbraw/zinc/04/92/14/525049214.db2.gz JLIZMFWRVRLRHF-NHYWBVRUSA-N 1 1 359.478 1.101 10 70 FDIEMO O=C(N[C@@H]1CCc2ncnn2C1)N1CCC[N@@H+](CC2CCCCC2)CC1 ZINC000161265028 525069471 /nfs/dbraw/zinc/06/94/71/525069471.db2.gz XMIOCMAJRXXHFI-QGZVFWFLSA-N 1 1 360.506 1.891 10 70 FDIEMO O=C(N[C@@H]1CCc2ncnn2C1)N1CCC[N@@H+](Cc2ccccc2)CC1 ZINC000161104638 525034859 /nfs/dbraw/zinc/03/48/59/525034859.db2.gz YVBYLKDZVJHYOI-QGZVFWFLSA-N 1 1 354.458 1.510 10 70 FDIEMO O=C(CSC[C@H](O)CO)NC[C@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000160164638 524823196 /nfs/dbraw/zinc/82/31/96/524823196.db2.gz LTPDWIXDDCXUQV-CZUORRHYSA-N 1 1 372.918 1.680 10 70 FDIEMO O=C(CSC[C@H](O)CO)NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000160164759 524823361 /nfs/dbraw/zinc/82/33/61/524823361.db2.gz LTPDWIXDDCXUQV-CJNGLKHVSA-N 1 1 372.918 1.680 10 70 FDIEMO Cc1cc(NC(=O)CSCC(=O)NC[C@H]2CCC[N@@H+]2CC(C)C)no1 ZINC000160472146 524897189 /nfs/dbraw/zinc/89/71/89/524897189.db2.gz ODPACWFBLAEERD-CQSZACIVSA-N 1 1 368.503 1.891 10 70 FDIEMO NC(=O)CCN(Cc1ccccc1)C(=O)C[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160876123 524988353 /nfs/dbraw/zinc/98/83/53/524988353.db2.gz IPRSVSRHVODRPX-WIYYLYMNSA-N 1 1 373.497 1.518 10 70 FDIEMO O=C1CNC(=O)N1CCC[N@H+]1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000161118080 525037488 /nfs/dbraw/zinc/03/74/88/525037488.db2.gz SBHNYKULSQDIDJ-ZIAGYGMSSA-N 1 1 371.359 1.755 10 70 FDIEMO Cn1cc(C[N@@H+]2CCCN(C(=O)N[C@@H]3[C@@H]4CCO[C@@H]4C34CCC4)CC2)cn1 ZINC000161131523 525039768 /nfs/dbraw/zinc/03/97/68/525039768.db2.gz WYWNIRZRQHTKAC-KSZLIROESA-N 1 1 373.501 1.595 10 70 FDIEMO Cn1cc(C[N@H+]2CCCN(C(=O)N[C@@H]3[C@@H]4CCO[C@@H]4C34CCC4)CC2)cn1 ZINC000161131523 525039781 /nfs/dbraw/zinc/03/97/81/525039781.db2.gz WYWNIRZRQHTKAC-KSZLIROESA-N 1 1 373.501 1.595 10 70 FDIEMO CC1(C)CN(C(=O)N[C@@H]2CCc3ncnn3C2)CC[N@H+]1Cc1ccccc1 ZINC000161197988 525052044 /nfs/dbraw/zinc/05/20/44/525052044.db2.gz UCYPGVNLIJQIGL-QGZVFWFLSA-N 1 1 368.485 1.899 10 70 FDIEMO COc1cccc(-c2cc(C(=O)N3CC[N@H+](C[C@@H](C)O)[C@@H](C)C3)[nH]n2)c1 ZINC000161200845 525053820 /nfs/dbraw/zinc/05/38/20/525053820.db2.gz KCTYEWXZAQXBNF-UONOGXRCSA-N 1 1 358.442 1.612 10 70 FDIEMO COc1cccc(-c2cc(C(=O)N3CC[N@@H+](C[C@@H](C)O)[C@@H](C)C3)[nH]n2)c1 ZINC000161200845 525053828 /nfs/dbraw/zinc/05/38/28/525053828.db2.gz KCTYEWXZAQXBNF-UONOGXRCSA-N 1 1 358.442 1.612 10 70 FDIEMO CC(C)[N@@H+]1C[C@H](NC(=O)c2ccc(N3NC(=O)CCC3=O)cc2)[C@@H](C)C1 ZINC000161232526 525059829 /nfs/dbraw/zinc/05/98/29/525059829.db2.gz RVWFHUCHMPMNQD-BBRMVZONSA-N 1 1 358.442 1.303 10 70 FDIEMO CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)Nc2ccnn2[C@@H]2CCS(=O)(=O)C2)C1 ZINC000160745679 524961567 /nfs/dbraw/zinc/96/15/67/524961567.db2.gz GIYGTSSYHIQLKE-MCIONIFRSA-N 1 1 369.491 1.093 10 70 FDIEMO CC[N@H+]1CCC[C@@H]1CN(C)C(=O)Nc1ccnn1[C@@H]1CCS(=O)(=O)C1 ZINC000160743342 524962668 /nfs/dbraw/zinc/96/26/68/524962668.db2.gz QWNWQONVVPHGPX-ZIAGYGMSSA-N 1 1 369.491 1.191 10 70 FDIEMO C[C@H]1CN(C(=O)Nc2ccc(-c3ncn(C)n3)cc2)C[C@H]1[NH+]1CCOCC1 ZINC000161365379 525090336 /nfs/dbraw/zinc/09/03/36/525090336.db2.gz MRGBWIPOHRNYQP-WMLDXEAASA-N 1 1 370.457 1.667 10 70 FDIEMO CCNS(=O)(=O)c1ccc(F)c(C(=O)N[C@H]2C[N@H+](C(C)C)C[C@@H]2C)c1 ZINC000161378846 525096029 /nfs/dbraw/zinc/09/60/29/525096029.db2.gz NIJGIEHGIKVQOK-LRDDRELGSA-N 1 1 371.478 1.582 10 70 FDIEMO CC[C@@H](O)C[NH+]1CCN([C@H](C(N)=O)c2cccc(Br)c2)CC1 ZINC000159717965 524727406 /nfs/dbraw/zinc/72/74/06/524727406.db2.gz XQVHLUSXHRLEHC-CABCVRRESA-N 1 1 370.291 1.364 10 70 FDIEMO CC(C)C[N@H+]1CCC[C@@H]1CNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000160302856 524854234 /nfs/dbraw/zinc/85/42/34/524854234.db2.gz QFWKKXAMTFNJJI-GFCCVEGCSA-N 1 1 352.460 1.255 10 70 FDIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)CCNS(=O)(=O)c1cccs1 ZINC000160476098 524897019 /nfs/dbraw/zinc/89/70/19/524897019.db2.gz WSWWGUOXGAISRS-CQSZACIVSA-N 1 1 373.544 1.653 10 70 FDIEMO CC(C)[N@H+]1C[C@H](NC(=O)c2ccc(CN3CCN(C)CC3)cc2)[C@@H](C)C1 ZINC000161089927 525030652 /nfs/dbraw/zinc/03/06/52/525030652.db2.gz OTEZIECWSUQZFQ-PXNSSMCTSA-N 1 1 358.530 1.893 10 70 FDIEMO CC(C)[N@@H+]1C[C@H](NC(=O)c2ccc(CN3CCN(C)CC3)cc2)[C@@H](C)C1 ZINC000161089927 525030663 /nfs/dbraw/zinc/03/06/63/525030663.db2.gz OTEZIECWSUQZFQ-PXNSSMCTSA-N 1 1 358.530 1.893 10 70 FDIEMO CC(C)OC(=O)CCCNC(=O)N1CCC[N@H+](Cc2cnn(C)c2)CC1 ZINC000160219723 524834797 /nfs/dbraw/zinc/83/47/97/524834797.db2.gz UJEZHVHGZPDSFG-UHFFFAOYSA-N 1 1 365.478 1.369 10 70 FDIEMO CC(C)OC(=O)CCCNC(=O)N1CCC[N@@H+](Cc2cnn(C)c2)CC1 ZINC000160219723 524834803 /nfs/dbraw/zinc/83/48/03/524834803.db2.gz UJEZHVHGZPDSFG-UHFFFAOYSA-N 1 1 365.478 1.369 10 70 FDIEMO CCOC(=O)C1CCN(C(=O)C[N@H+]2CC[C@]3(O)CCCC[C@@H]3C2)CC1 ZINC000160575753 524919789 /nfs/dbraw/zinc/91/97/89/524919789.db2.gz LCFRNWFVAZQGCX-VQIMIIECSA-N 1 1 352.475 1.415 10 70 FDIEMO O=C(N[C@@H]1CCc2ncnn2C1)N1CCC[N@@H+](Cc2ccc(F)cc2)CC1 ZINC000161282119 525071536 /nfs/dbraw/zinc/07/15/36/525071536.db2.gz HOPCOSXSKXSDEW-QGZVFWFLSA-N 1 1 372.448 1.650 10 70 FDIEMO O=C(N[C@@H]1CCc2ncnn2C1)N1CCC[N@H+](Cc2ccc(F)cc2)CC1 ZINC000161282119 525071547 /nfs/dbraw/zinc/07/15/47/525071547.db2.gz HOPCOSXSKXSDEW-QGZVFWFLSA-N 1 1 372.448 1.650 10 70 FDIEMO Cc1cnn(CCNC(=O)N(C)CC[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000160291369 524849510 /nfs/dbraw/zinc/84/95/10/524849510.db2.gz AFMOKEXQROQGGV-UHFFFAOYSA-N 1 1 370.501 1.655 10 70 FDIEMO CC[N@H+]1CCC[C@@H](NC(=O)C(=O)Nc2cnn(-c3ccccc3F)c2C)C1 ZINC000160683362 524947849 /nfs/dbraw/zinc/94/78/49/524947849.db2.gz ABZDFGYZKTYHOS-CQSZACIVSA-N 1 1 373.432 1.859 10 70 FDIEMO CCOCC[N@@H+]1CCN(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)C[C@H]1C ZINC000161052399 525022658 /nfs/dbraw/zinc/02/26/58/525022658.db2.gz MBURUWLJXSDNEU-GFCCVEGCSA-N 1 1 351.447 1.601 10 70 FDIEMO CCOCC[N@H+]1CCN(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)C[C@H]1C ZINC000161052399 525022669 /nfs/dbraw/zinc/02/26/69/525022669.db2.gz MBURUWLJXSDNEU-GFCCVEGCSA-N 1 1 351.447 1.601 10 70 FDIEMO Cc1cc(C)n2nc(CC(=O)N(C)CC(C)(C)C[NH+]3CCOCC3)nc2n1 ZINC000160131850 524815704 /nfs/dbraw/zinc/81/57/04/524815704.db2.gz JOVYMWZHIJCHJO-UHFFFAOYSA-N 1 1 374.489 1.100 10 70 FDIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)CN(C)S(=O)(=O)c1ccccc1 ZINC000160418091 524882663 /nfs/dbraw/zinc/88/26/63/524882663.db2.gz ZVHAKPQJEJOSRA-MRXNPFEDSA-N 1 1 367.515 1.544 10 70 FDIEMO CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)c2cc(C(N)=O)n(-c3ccccc3)n2)C1 ZINC000161352425 525087663 /nfs/dbraw/zinc/08/76/63/525087663.db2.gz MCGJMOJLMYUXLS-CJNGLKHVSA-N 1 1 355.442 1.430 10 70 FDIEMO COCCC[N@H+](CCN(C)Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000160534695 524910721 /nfs/dbraw/zinc/91/07/21/524910721.db2.gz SQTYYWPDBLNOIH-GOSISDBHSA-N 1 1 372.506 1.783 10 70 FDIEMO COCCC[N@@H+](CCN(C)Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000160534695 524910735 /nfs/dbraw/zinc/91/07/35/524910735.db2.gz SQTYYWPDBLNOIH-GOSISDBHSA-N 1 1 372.506 1.783 10 70 FDIEMO CC[C@@H]1CN(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)CC[N@@H+]1CCOC ZINC000161058121 525024816 /nfs/dbraw/zinc/02/48/16/525024816.db2.gz LKYJIOXESNNSFU-CQSZACIVSA-N 1 1 351.447 1.601 10 70 FDIEMO CC[C@@H]1CN(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)CC[N@H+]1CCOC ZINC000161058121 525024825 /nfs/dbraw/zinc/02/48/25/525024825.db2.gz LKYJIOXESNNSFU-CQSZACIVSA-N 1 1 351.447 1.601 10 70 FDIEMO CNS(=O)(=O)c1ccc(C(=O)NC[C@H]2CCC[N@H+]2CC(C)C)cc1 ZINC000160417652 524882977 /nfs/dbraw/zinc/88/29/77/524882977.db2.gz SBEDWLBPZGVZQW-OAHLLOKOSA-N 1 1 353.488 1.445 10 70 FDIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)CCn1c2ccccc2n(C)c1=O ZINC000160513311 524905496 /nfs/dbraw/zinc/90/54/96/524905496.db2.gz GQVROWDBBIYNSB-MRXNPFEDSA-N 1 1 358.486 1.967 10 70 FDIEMO O=C(C[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1)NCCN1CCc2ccccc21 ZINC000160643030 524938408 /nfs/dbraw/zinc/93/84/08/524938408.db2.gz LFQJKPAQQSQYHG-WIYYLYMNSA-N 1 1 357.498 1.792 10 70 FDIEMO 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