smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3C(=O)c3cccc(C)c3)CC2)cc1 ZINC000009926446 195024513 /nfs/dbraw/zinc/02/45/13/195024513.db2.gz AQHGBNKTFKDMDP-JOCHJYFZSA-N 0 0 450.539 1.683 40 10 JDCBRN COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000009926837 195024794 /nfs/dbraw/zinc/02/47/94/195024794.db2.gz VYBASTZHTZOHKH-JOCHJYFZSA-N 0 0 486.594 1.232 40 10 JDCBRN COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(Cl)cc3)CC2)cc1 ZINC000020638995 195192414 /nfs/dbraw/zinc/19/24/14/195192414.db2.gz BWNWIYZICBAEAE-QFIPXVFZSA-N 0 0 499.999 1.826 40 10 JDCBRN COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(C)c(C)c3)CC2)cc1 ZINC000020802885 195228026 /nfs/dbraw/zinc/22/80/26/195228026.db2.gz OOHRVANCIRYILP-DEOSSOPVSA-N 0 0 493.608 1.790 40 10 JDCBRN COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3cccc(Cl)c3)CC2)cc1 ZINC000020803171 195228324 /nfs/dbraw/zinc/22/83/24/195228324.db2.gz OCCUDPWZVMZSMP-JOCHJYFZSA-N 0 0 499.999 1.826 40 10 JDCBRN COc1c(I)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1[N+](=O)[O-] ZINC000059139294 195392505 /nfs/dbraw/zinc/39/25/05/195392505.db2.gz GVMKONKFAMWZPU-UHFFFAOYSA-N 0 0 461.237 1.807 40 10 JDCBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cnn(C)c3C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000013882156 520492813 /nfs/dbraw/zinc/49/28/13/520492813.db2.gz RNVWQEXZOPUPTN-JCAJYURWSA-N 0 0 465.579 1.906 40 10 JDCBRN O=C1CSC(=S)N1NCSc1nnc(SCNN2C(=O)CSC2=S)s1 ZINC000016137464 527016680 /nfs/dbraw/zinc/01/66/80/527016680.db2.gz OKBPXSRQKJKYRB-UHFFFAOYSA-N 0 0 470.699 1.367 40 10 JDCBRN COc1ccc(N2CCN(C(=O)CSc3nnnn3-c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000000932501 553870973 /nfs/dbraw/zinc/87/09/73/553870973.db2.gz QTCHMYUMIDFOFV-UHFFFAOYSA-N 0 0 468.539 1.883 40 10 JDCBRN COc1cccc([C@H]2[NH2+][C@@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]32)c1O ZINC000008892233 554780290 /nfs/dbraw/zinc/78/02/90/554780290.db2.gz PJDZMWGQPZQPEB-OIMFZILRSA-N 0 0 453.451 1.653 40 10 JDCBRN COc1cccc([C@@H]2[NH2+][C@@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@@H]23)c1O ZINC000008892231 554780360 /nfs/dbraw/zinc/78/03/60/554780360.db2.gz PJDZMWGQPZQPEB-SCYDXJQRSA-N 0 0 453.451 1.653 40 10 JDCBRN COc1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1OC ZINC000013670079 555560504 /nfs/dbraw/zinc/56/05/04/555560504.db2.gz KFUNLTYWGFSFQA-UHFFFAOYSA-N 0 0 463.556 1.623 40 10 JDCBRN COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(C)cc3C)CC2)cc1 ZINC000019961976 555573018 /nfs/dbraw/zinc/57/30/18/555573018.db2.gz IIPKBMWGTKBMPH-XMMPIXPASA-N 0 0 493.608 1.790 40 10 JDCBRN CN(C)c1ccc([C@H]2NC3=NCN(CCN4CCOCC4)CN3c3nc4ccccc4n32)cc1 ZINC000022933580 555986235 /nfs/dbraw/zinc/98/62/35/555986235.db2.gz DJDVPWLOEAXIKW-QHCPKHFHSA-N 0 0 460.586 1.978 40 10 JDCBRN COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccccc3Cl)CC2)cc1 ZINC000019820894 556391089 /nfs/dbraw/zinc/39/10/89/556391089.db2.gz KIGNETCAOZSELO-QFIPXVFZSA-N 0 0 499.999 1.826 40 10 JDCBRN CCCCn1nnc(NC(=S)NC(=O)C=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1 ZINC000057316657 569598001 /nfs/dbraw/zinc/59/80/01/569598001.db2.gz AXKWWEWYRCKLQI-FNORWQNLSA-N 0 0 460.520 1.744 40 10 JDCBRN O=C1NC(=S)NC(=O)C1=Cc1cc(Br)cc(I)c1O ZINC000059426360 569603472 /nfs/dbraw/zinc/60/34/72/569603472.db2.gz APNDAWWAZALFKE-UHFFFAOYSA-N 0 0 453.055 1.674 40 10 JDCBRN CC(=O)O[C@@H]1c2c3c(n(C#N)c2[C@H](OC(C)=O)[C@@](C)(O)[C@@H]1OC(C)=O)C(=O)c1c(O)cccc1C3=O ZINC000034828600 569662976 /nfs/dbraw/zinc/66/29/76/569662976.db2.gz BQWLWNOFIHHESO-UEQSERJNSA-N 0 0 496.428 1.203 40 10 JDCBRN Nc1nc(N)c(/N=N/c2c(Br)cc(S(N)(=O)=O)cc2Br)c(N)n1 ZINC000100459170 569761739 /nfs/dbraw/zinc/76/17/39/569761739.db2.gz FKTXKJAEVJVTPW-FMQUCBEESA-N 0 0 466.119 1.811 40 10 JDCBRN CCOc1cc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)ccc1OS(C)(=O)=O ZINC000041084002 569836646 /nfs/dbraw/zinc/83/66/46/569836646.db2.gz IFHUREGZRHDQDD-GXGXXEIJSA-N 0 0 486.553 1.435 40 10 JDCBRN CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(I)c1OCC(N)=O ZINC000108934271 569859924 /nfs/dbraw/zinc/85/99/24/569859924.db2.gz VUCJKSFWOSNHEM-SDQBBNPISA-N 0 0 489.291 1.660 40 10 JDCBRN COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c(N4C(=O)CCC4=O)c3)CC2)cc1 ZINC000224145615 569934409 /nfs/dbraw/zinc/93/44/09/569934409.db2.gz JQPIBPRIEHJIRM-UHFFFAOYSA-N 0 0 459.524 1.868 40 10 JDCBRN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OC(C)=O ZINC000408764474 570037754 /nfs/dbraw/zinc/03/77/54/570037754.db2.gz IURLHDUKZVZUKF-UHFFFAOYSA-N 0 0 460.249 1.530 40 10 JDCBRN CCOC(=O)COc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)cc1I ZINC000408914795 570074772 /nfs/dbraw/zinc/07/47/72/570074772.db2.gz YZWMEJODCSPSGH-UXBLZVDNSA-N 0 0 474.276 1.490 40 10 JDCBRN COc1ccc(N2CCC(O)(CN3CCN(c4ccc(OC)cc4)C[C@@H]3C(N)=O)CC2)cc1 ZINC000257282878 570133579 /nfs/dbraw/zinc/13/35/79/570133579.db2.gz OVQILZQVISIKCE-HSZRJFAPSA-N 0 0 454.571 1.711 40 10 JDCBRN CCCn1c2ccc(NC(=O)CN3CCN(c4ccc(OC)cc4)C[C@@H]3C(N)=O)cc2oc1=O ZINC000257303703 570139489 /nfs/dbraw/zinc/13/94/89/570139489.db2.gz SIJBPCHMHVNKRT-HXUWFJFHSA-N 0 0 467.526 1.628 40 10 JDCBRN COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000009926440 195024587 /nfs/dbraw/zinc/02/45/87/195024587.db2.gz UGWSXIIYSWGJTR-NRFANRHFSA-N 0 0 481.509 1.283 40 10 JDCBRN CCc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000020676718 195201561 /nfs/dbraw/zinc/20/15/61/195201561.db2.gz JBBWYVBSLRTZSD-DEOSSOPVSA-N 0 0 493.608 1.735 40 10 JDCBRN NC(=O)C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000004176857 526905164 /nfs/dbraw/zinc/90/51/64/526905164.db2.gz DBYISQBSXCCVQB-IZZGNVEXSA-N 0 0 459.458 1.694 40 10 JDCBRN COc1c(I)cc(Br)cc1C=C1C(=O)NC(=S)NC1=O ZINC000000663151 553740320 /nfs/dbraw/zinc/74/03/20/553740320.db2.gz GQVZARRKGIRWQZ-UHFFFAOYSA-N 0 0 467.082 1.977 40 10 JDCBRN COc1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c(OC)c1 ZINC000010113348 555626900 /nfs/dbraw/zinc/62/69/00/555626900.db2.gz VLGXQFRDJHYMHL-UHFFFAOYSA-N 0 0 463.556 1.623 40 10 JDCBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccc(N2CCOCC2)cc1)S(C)(=O)=O ZINC000010113393 555626962 /nfs/dbraw/zinc/62/69/62/555626962.db2.gz VYBSKRAZBTYIEH-UHFFFAOYSA-N 0 0 478.527 1.522 40 10 JDCBRN C[C@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000010113444 555627124 /nfs/dbraw/zinc/62/71/24/555627124.db2.gz ICOJJQPOFHNFBF-QGZVFWFLSA-N 0 0 475.567 1.765 40 10 JDCBRN CCS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2 ZINC000010113461 555627201 /nfs/dbraw/zinc/62/72/01/555627201.db2.gz RSYQRYYAIIQLIB-UHFFFAOYSA-N 0 0 461.540 1.724 40 10 JDCBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cnn(C)c3C)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000013882155 555640550 /nfs/dbraw/zinc/64/05/50/555640550.db2.gz RNVWQEXZOPUPTN-JAORQVBISA-N 0 0 465.579 1.906 40 10 JDCBRN NC(=O)C[C@@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000015276754 555892343 /nfs/dbraw/zinc/89/23/43/555892343.db2.gz DBYISQBSXCCVQB-UPUUWEMXSA-N 0 0 459.458 1.694 40 10 JDCBRN COc1cccc([C@H]2[NH2+][C@@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@@H]32)c1O ZINC000015306750 555895408 /nfs/dbraw/zinc/89/54/08/555895408.db2.gz PJDZMWGQPZQPEB-VOLVWJTLSA-N 0 0 453.451 1.653 40 10 JDCBRN COc1ccc(/C=C2/SC(=S)N(CC(=O)NCCCN3CCOCC3)C2=O)cc1OC ZINC000027530648 556291045 /nfs/dbraw/zinc/29/10/45/556291045.db2.gz ZKXDBXVSKCVCML-QGOAFFKASA-N 0 0 465.597 1.744 40 10 JDCBRN COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1 ZINC000028208615 556318861 /nfs/dbraw/zinc/31/88/61/556318861.db2.gz YMDLJSJICIQVMB-UHFFFAOYSA-N 0 0 473.595 1.998 40 10 JDCBRN O=C1NC(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000059488605 569605449 /nfs/dbraw/zinc/60/54/49/569605449.db2.gz KPRONCMIXQWSNO-UHFFFAOYSA-N 0 0 495.517 1.560 40 10 JDCBRN O=C1NC(=S)NC(=O)C1=Cc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 ZINC000059488824 569605542 /nfs/dbraw/zinc/60/55/42/569605542.db2.gz VBTWWZCUDPMOSO-UHFFFAOYSA-N 0 0 495.517 1.560 40 10 JDCBRN COC(=O)COc1cc(N(C)C)ccc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O ZINC000033397258 569625824 /nfs/dbraw/zinc/62/58/24/569625824.db2.gz YPVJKWSOVNNOOR-SXGWCWSVSA-N 0 0 457.439 1.777 40 10 JDCBRN NC1=NC(=O)C(=NNc2c(Br)cc(S(N)(=O)=O)cc2Br)C(N)=N1 ZINC000104090634 569840661 /nfs/dbraw/zinc/84/06/61/569840661.db2.gz APSHPFRIAIITEB-HNENSFHCSA-N 0 0 467.103 1.934 40 10 JDCBRN COc1ccc(N2CCN(C(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)CC2)cc1 ZINC000408702246 570022268 /nfs/dbraw/zinc/02/22/68/570022268.db2.gz AKFPMUQYPZBOTD-KRWDZBQOSA-N 0 0 475.567 1.970 40 10 JDCBRN COc1ccc(N2CCN(C(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)CC2)cc1 ZINC000408702249 570022418 /nfs/dbraw/zinc/02/24/18/570022418.db2.gz AKFPMUQYPZBOTD-QGZVFWFLSA-N 0 0 475.567 1.970 40 10 JDCBRN COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000408890147 570065442 /nfs/dbraw/zinc/06/54/42/570065442.db2.gz OQJNXKXLTYMMDH-UHFFFAOYSA-N 0 0 463.449 1.285 40 10 JDCBRN COc1ccc(N2CCN(C(=O)c3ccccc3OCCN3CCOCC3)[C@@H](C(N)=O)C2)cc1 ZINC000257232150 570117716 /nfs/dbraw/zinc/11/77/16/570117716.db2.gz GJPZMFJAQJNASB-JOCHJYFZSA-N 0 0 468.554 1.223 40 10 JDCBRN COc1ccc(N2CCN(CC(=O)Nc3ccccc3N3CCOCC3)[C@H](C(=O)N(C)C)C2)cc1 ZINC000257237295 570119326 /nfs/dbraw/zinc/11/93/26/570119326.db2.gz HFWUJGZGMSWROD-DEOSSOPVSA-N 0 0 481.597 1.749 40 10 JDCBRN COc1ccc(N2CCN(CC(=O)NCc3nc4ccccc4n3C)[C@H](C(=O)N(C)C)C2)cc1 ZINC000257264506 570127763 /nfs/dbraw/zinc/12/77/63/570127763.db2.gz LUSGEGNPLNCAPM-QFIPXVFZSA-N 0 0 464.570 1.477 40 10 JDCBRN CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3\C(=O)NC(C)=C3C(=O)OC)o2)cc1 ZINC000409185961 570160607 /nfs/dbraw/zinc/16/06/07/570160607.db2.gz TYMVRLVTPXSWRZ-WQRHYEAKSA-N 0 0 481.461 1.671 40 10 JDCBRN COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3C(=O)c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000009926443 195024516 /nfs/dbraw/zinc/02/45/16/195024516.db2.gz UBRNOLAOBVVLDJ-OAQYLSRUSA-N 0 0 496.564 1.392 40 10 JDCBRN COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3ccc(C)cc3)CC2)cc1 ZINC000009926441 195024558 /nfs/dbraw/zinc/02/45/58/195024558.db2.gz VRJPZVVHSJGSOR-QFIPXVFZSA-N 0 0 450.539 1.683 40 10 JDCBRN COCCN1C(=O)/C(=C\c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)C(C(=O)OC)=C1C ZINC000058903820 195386334 /nfs/dbraw/zinc/38/63/34/195386334.db2.gz BXWUEZKUAZWPNM-KYYPIKSYSA-N 0 0 458.511 1.680 40 10 JDCBRN COCCN1C(=O)/C(=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)C(C(=O)OC)=C1C ZINC000058903823 195386343 /nfs/dbraw/zinc/38/63/43/195386343.db2.gz BXWUEZKUAZWPNM-PQDCBLBRSA-N 0 0 458.511 1.680 40 10 JDCBRN CCOC(=O)COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1I ZINC000059139490 195392694 /nfs/dbraw/zinc/39/26/94/195392694.db2.gz YEHQJSGSUHVPHL-UHFFFAOYSA-N 0 0 488.303 1.832 40 10 JDCBRN NC(=O)C[C@@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000004176861 526904952 /nfs/dbraw/zinc/90/49/52/526904952.db2.gz DBYISQBSXCCVQB-FBROZUCGSA-N 0 0 459.458 1.694 40 10 JDCBRN COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3cc(C)cc(C)c3)CC2)cc1 ZINC000096302096 536692902 /nfs/dbraw/zinc/69/29/02/536692902.db2.gz BWWLFVDRUSRKFR-DEOSSOPVSA-N 0 0 493.608 1.790 40 10 JDCBRN COc1cc(/C=C2/SC(=S)N(CCC(=O)NN3CCOCC3)C2=O)cc(OC)c1OC ZINC000006906101 554561600 /nfs/dbraw/zinc/56/16/00/554561600.db2.gz KFGBCUAOAXWRFT-FOWTUZBSSA-N 0 0 467.569 1.667 40 10 JDCBRN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NN3CCN(C)CC3)C2=O)cc1OC ZINC000008819483 554705006 /nfs/dbraw/zinc/70/50/06/554705006.db2.gz DUEGSKBUQARYMX-JXAWBTAJSA-N 0 0 464.613 1.964 40 10 JDCBRN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000013612167 555534759 /nfs/dbraw/zinc/53/47/59/555534759.db2.gz UZGRCFTWTQHGJY-UHFFFAOYSA-N 0 0 459.568 1.783 40 10 JDCBRN CN(C)S(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1 ZINC000020050025 555619411 /nfs/dbraw/zinc/61/94/11/555619411.db2.gz FPMNMGBOANUDMJ-UHFFFAOYSA-N 0 0 450.536 1.592 40 10 JDCBRN COc1cccc([C@@H]2[NH2+][C@@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]23)c1O ZINC000015306746 555895500 /nfs/dbraw/zinc/89/55/00/555895500.db2.gz PJDZMWGQPZQPEB-DWKCODDLSA-N 0 0 453.451 1.653 40 10 JDCBRN CC(=O)O[C@@H]1[C@@H](OC(C)=O)c2c3c(n(C#N)c2[C@H](OC(C)=O)[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000034828601 569662965 /nfs/dbraw/zinc/66/29/65/569662965.db2.gz BQWLWNOFIHHESO-CJRSTVEYSA-N 0 0 496.428 1.203 40 10 JDCBRN COc1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)cc1N1C(=O)CCC1=O ZINC000223360951 569908657 /nfs/dbraw/zinc/90/86/57/569908657.db2.gz HZVNRDMVTGRIHO-UHFFFAOYSA-N 0 0 459.524 1.664 40 10 JDCBRN COc1ccc(N2CCN(S(=O)(=O)c3ccc(O[C@@H](C)C(=O)N4CCOCC4)cc3)CC2)cc1 ZINC000408605671 569970816 /nfs/dbraw/zinc/97/08/16/569970816.db2.gz NFHYLSMZLZZQNW-IBGZPJMESA-N 0 0 489.594 1.832 40 10 JDCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000408755499 570035402 /nfs/dbraw/zinc/03/54/02/570035402.db2.gz OAVYPPWPGNZMEV-UHFFFAOYSA-N 0 0 463.449 1.285 40 10 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