smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000033585603 523413786 /nfs/dbraw/zinc/41/37/86/523413786.db2.gz VMYKOHAOPOXCEN-LERPTODRSA-N 0 0 440.568 1.590 40 10 IDCBRN COc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000033581874 523427059 /nfs/dbraw/zinc/42/70/59/523427059.db2.gz QVUOUYGJZJTQID-KQXKAXQNSA-N 0 0 440.568 1.588 40 10 IDCBRN CN1C(=O)C(=CNc2cc(C(=O)N3CCCC3)ccc2N2CCCC2)C(=O)N(C)C1=O ZINC000005813495 556067045 /nfs/dbraw/zinc/06/70/45/556067045.db2.gz ONZKIZFJXAGHKJ-UHFFFAOYSA-N 0 0 425.489 1.869 40 10 IDCBRN COc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccc(OC)c(OC)c4)n3)CC2)cc1 ZINC000001223075 556768245 /nfs/dbraw/zinc/76/82/45/556768245.db2.gz AMGBJHBHJVTXLO-UHFFFAOYSA-N 0 0 438.488 1.715 40 10 IDCBRN CN1C(=O)/C(=C/c2cc(Br)c(I)o2)C(=O)NC1=S ZINC000408951161 556898127 /nfs/dbraw/zinc/89/81/27/556898127.db2.gz HYIJYMPISOLOOC-GORDUTHDSA-N 0 0 441.044 1.903 40 10 IDCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1ccccc1C ZINC000409007055 556916253 /nfs/dbraw/zinc/91/62/53/556916253.db2.gz MOAWPMYLLHVWIQ-UHFFFAOYSA-N 0 0 425.466 1.935 40 10 IDCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409006708 556916304 /nfs/dbraw/zinc/91/63/04/556916304.db2.gz KHCYVYCVKMMMMQ-UHFFFAOYSA-N 0 0 425.466 1.935 40 10 IDCBRN O=C1c2ccccc2C(=O)C12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]1[C@H]1CCCN12 ZINC000103560489 557316511 /nfs/dbraw/zinc/31/65/11/557316511.db2.gz JRRDAKRPILHDMS-FGTMMUONSA-N 0 0 431.404 1.996 40 10 IDCBRN COc1ccccc1/C=C1\SC(=S)N(CCC(=O)N[C@H]2C=CS(=O)(=O)C2)C1=O ZINC000033585887 557415290 /nfs/dbraw/zinc/41/52/90/557415290.db2.gz LMRNJEOBUNBHHY-OJNRTJSBSA-N 0 0 438.552 1.713 40 10 IDCBRN CCNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)ccc1OC ZINC000026112017 557445382 /nfs/dbraw/zinc/44/53/82/557445382.db2.gz WOXMCXSVZWAYNU-UHFFFAOYSA-N 0 0 433.530 1.964 40 10 IDCBRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccco1 ZINC000017094826 557485128 /nfs/dbraw/zinc/48/51/28/557485128.db2.gz WZKMBIPLEJJYNO-OALUTQOASA-N 0 0 426.473 1.817 40 10 IDCBRN COc1cc(I)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1O ZINC000059139685 557816940 /nfs/dbraw/zinc/81/69/40/557816940.db2.gz ZHROHFGCSXDJFN-UHFFFAOYSA-N 0 0 432.239 1.604 40 10 IDCBRN Nc1ccc(N([C@@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2cccc3cccnc32)cc1 ZINC000575424463 568864512 /nfs/dbraw/zinc/86/45/12/568864512.db2.gz ALCHWTNFFBXYNA-IAGOWNOFSA-N 0 0 433.511 1.170 40 10 IDCBRN Cc1ccc(Cl)cc1S(=O)(=O)N(c1ccc(N)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000575426723 568865563 /nfs/dbraw/zinc/86/55/63/568865563.db2.gz YWLBISSFWPADKZ-HOTGVXAUSA-N 0 0 430.935 1.584 40 10 IDCBRN CN(CC[NH+](C)C)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)[O-])[C@H](C1)CCCO2 ZINC000067879095 569473106 /nfs/dbraw/zinc/47/31/06/569473106.db2.gz HDLYJCIQCTWSIQ-OALUTQOASA-N 0 0 446.592 1.886 40 10 IDCBRN Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)no1 ZINC000408654889 569583816 /nfs/dbraw/zinc/58/38/16/569583816.db2.gz BWIQSADVBQYEQQ-KSZLIROESA-N 0 0 437.452 2.027 40 10 IDCBRN COc1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1 ZINC000013673275 132352985 /nfs/dbraw/zinc/35/29/85/132352985.db2.gz CUMCVDRIOZZWLW-UHFFFAOYSA-N 0 0 433.530 1.614 40 10 IDCBRN CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2 ZINC000013675582 132352990 /nfs/dbraw/zinc/35/29/90/132352990.db2.gz HUIXSSFGKHSABN-UHFFFAOYSA-N 0 0 447.513 1.334 40 10 IDCBRN O=C1c2ccccc2C(=O)C12[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]1[C@H]1CCCN12 ZINC000016038571 527128371 /nfs/dbraw/zinc/12/83/71/527128371.db2.gz KMSSCWSHVANHII-SQNIBIBYSA-N 0 0 431.404 1.996 40 10 IDCBRN COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1 ZINC000016283007 556596784 /nfs/dbraw/zinc/59/67/84/556596784.db2.gz AEEDJWPSDOGIGG-UHFFFAOYSA-N 0 0 447.557 1.982 40 10 IDCBRN CN(C)c1ccc([C@@H]2NC3=NCN(N4CCN(C)CC4)CN3c3nc4ccccc4n32)cc1 ZINC000019172412 556707383 /nfs/dbraw/zinc/70/73/83/556707383.db2.gz MGAWABCWRYQRJM-JOCHJYFZSA-N 0 0 445.575 1.808 40 10 IDCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OC(C)=O ZINC000408762260 556725165 /nfs/dbraw/zinc/72/51/65/556725165.db2.gz DKLIKMIJRLOBJZ-UHFFFAOYSA-N 0 0 446.222 1.139 40 10 IDCBRN COc1ccc(C=C2C(=O)NC(=S)NC2=O)c(OS(=O)(=O)c2ccc(C)cc2)c1 ZINC000408889838 556878712 /nfs/dbraw/zinc/87/87/12/556878712.db2.gz JRUYXQHZUPWIIZ-UHFFFAOYSA-N 0 0 432.479 1.686 40 10 IDCBRN Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1N1CCOCC1 ZINC000409124485 556964418 /nfs/dbraw/zinc/96/44/18/556964418.db2.gz ANAXSWFIGLEUOW-QGOAFFKASA-N 0 0 431.514 1.727 40 10 IDCBRN CCN1C(=O)/C(=C/c2cc(I)c(OC)c(OC)c2)C(=O)NC1=S ZINC000409391037 557095886 /nfs/dbraw/zinc/09/58/86/557095886.db2.gz HCVAQJCKKRYTBJ-WEVVVXLNSA-N 0 0 446.266 1.955 40 10 IDCBRN Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c(O)n(-c4ccccc4)c(=S)[n-]c3=O)C2=O)cc1 ZINC000100137465 557111300 /nfs/dbraw/zinc/11/13/00/557111300.db2.gz CKZASBIIUSLSHV-RBFDBLARSA-N 0 0 448.460 1.568 40 10 IDCBRN CCS(=O)(=O)N1C[C@@H](C(=O)NCc2ccc(N3CCOCC3)cc2)Oc2ccccc21 ZINC000113946189 557380751 /nfs/dbraw/zinc/38/07/51/557380751.db2.gz SYZHIQXGBCVVKD-NRFANRHFSA-N 0 0 445.541 1.757 40 10 IDCBRN COC(=O)COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br ZINC000059139378 557816762 /nfs/dbraw/zinc/81/67/62/557816762.db2.gz STQDMUAIDKPXIP-UHFFFAOYSA-N 0 0 427.276 1.600 40 10 IDCBRN CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000408611562 555976948 /nfs/dbraw/zinc/97/69/48/555976948.db2.gz XMHCRFWNONTVLM-INIZCTEOSA-N 0 0 433.530 1.719 40 10 IDCBRN COc1ccc(N2CCN(S(=O)(=O)c3ccc(-n4cnnn4)c(OC)c3)CC2)cc1 ZINC000001325643 556771411 /nfs/dbraw/zinc/77/14/11/556771411.db2.gz DRZZNWQKPZULHM-UHFFFAOYSA-N 0 0 430.490 1.190 40 10 IDCBRN O=C1NC(=S)NC(=O)C1=Cc1cc(Br)c(I)o1 ZINC000408862035 556872417 /nfs/dbraw/zinc/87/24/17/556872417.db2.gz HREYETBMUFHUHA-UHFFFAOYSA-N 0 0 427.017 1.561 40 10 IDCBRN CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1 ZINC000020108038 556983769 /nfs/dbraw/zinc/98/37/69/556983769.db2.gz BRPRTQIYIWWHJF-UHFFFAOYSA-N 0 0 432.546 1.696 40 10 IDCBRN CCN1C(=O)C(=Cc2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)N(CC)C1=S ZINC000409231763 557023180 /nfs/dbraw/zinc/02/31/80/557023180.db2.gz MDFFSSWHTYDZRF-UHFFFAOYSA-N 0 0 431.514 1.303 40 10 IDCBRN CCCn1nnc(NC(=S)NC(=O)C=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1 ZINC000057316656 557249193 /nfs/dbraw/zinc/24/91/93/557249193.db2.gz VPRDUTWYVZBVKC-GQCTYLIASA-N 0 0 446.493 1.354 40 10 IDCBRN CCN(C(=O)[C@@H](C)N1C(=O)/C(=C\c2ccco2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000033542898 557409645 /nfs/dbraw/zinc/40/96/45/557409645.db2.gz YMJPRKOKDBOVNU-YTWPQICVSA-N 0 0 428.557 1.905 40 10 IDCBRN COc1ccc(/C=C2\SC(=S)N([C@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000033581878 557414552 /nfs/dbraw/zinc/41/45/52/557414552.db2.gz QVUOUYGJZJTQID-HODWKROWSA-N 0 0 440.568 1.588 40 10 IDCBRN CCN(C(=O)[C@H](C)N1C(=O)/C(=C\c2ccco2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000062825017 557467530 /nfs/dbraw/zinc/46/75/30/557467530.db2.gz YMJPRKOKDBOVNU-MFJZSDPFSA-N 0 0 428.557 1.905 40 10 IDCBRN CCN(C(=O)[C@H](C)N1C(=O)/C(=C\c2ccco2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000062825016 557467558 /nfs/dbraw/zinc/46/75/58/557467558.db2.gz YMJPRKOKDBOVNU-UYLKYBOVSA-N 0 0 428.557 1.905 40 10 IDCBRN O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)cc1 ZINC000225087263 557686313 /nfs/dbraw/zinc/68/63/13/557686313.db2.gz IAIJUJYFVINURU-UHFFFAOYSA-N 0 0 429.498 1.655 40 10 IDCBRN COc1cccc(/C=C2\SC(=S)N(CC(=O)N[C@@H]3CSC[C@@H]3O)C2=O)c1OC ZINC000054361050 568940673 /nfs/dbraw/zinc/94/06/73/568940673.db2.gz WVZJUVIFVRIULY-OYPJRYJSSA-N 0 0 440.568 1.498 40 10 IDCBRN COc1ccc2c(c1)N(C)/C(=c1/s/c(=C3\SC(=S)N(C)C3=O)n(C)c1=O)S2 ZINC000003020661 569435948 /nfs/dbraw/zinc/43/59/48/569435948.db2.gz CTYSISBATJTQDB-NFLUSIDLSA-N 0 0 437.593 1.362 40 10 IDCBRN Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)no1 ZINC000408654892 569583793 /nfs/dbraw/zinc/58/37/93/569583793.db2.gz BWIQSADVBQYEQQ-KURKYZTESA-N 0 0 437.452 2.027 40 10 IDCBRN O=C1NC(=S)NC(=O)C1=Cc1cccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000408767097 556829933 /nfs/dbraw/zinc/82/99/33/556829933.db2.gz VPVNIARRBGAYOC-UHFFFAOYSA-N 0 0 433.423 1.277 40 10 IDCBRN CCOc1c(I)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OC ZINC000408916342 556890597 /nfs/dbraw/zinc/89/05/97/556890597.db2.gz CDKFZCJPRYAHQZ-UITAMQMPSA-N 0 0 446.266 1.955 40 10 IDCBRN COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000409115448 556962908 /nfs/dbraw/zinc/96/29/08/556962908.db2.gz MLHDXVSORFBEPP-UHFFFAOYSA-N 0 0 449.529 1.340 40 10 IDCBRN O=C(CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2)C1=O)NC[C@@H]1CCCO1 ZINC000409210509 557005039 /nfs/dbraw/zinc/00/50/39/557005039.db2.gz KPNOBMQWDUQPCO-KMTKGMGQSA-N 0 0 431.514 1.855 40 10 IDCBRN O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(N2CCOCC2)cc1 ZINC000219667081 557261487 /nfs/dbraw/zinc/26/14/87/557261487.db2.gz WQPMZILBRLZADD-UHFFFAOYSA-N 0 0 429.498 1.374 40 10 IDCBRN CC[C@@]1(O)C[C@@H](O)c2c(O)c3c(c(O)c2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000005218091 568904412 /nfs/dbraw/zinc/90/44/12/568904412.db2.gz PYFOXRACBORDCT-NAIFSBNKSA-N 0 0 428.393 1.414 40 10 IDCBRN COC(=O)c1ccc(/C=C2\SC(=S)N(CC(=O)N[C@H]3CSC[C@@H]3O)C2=O)cc1 ZINC000054361041 568940722 /nfs/dbraw/zinc/94/07/22/568940722.db2.gz DMRPUMLLGCFCRV-QNVQFBBUSA-N 0 0 438.552 1.267 40 10 IDCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000108021340 569252016 /nfs/dbraw/zinc/25/20/16/569252016.db2.gz XVZRFLVOVMUZKH-UHFFFAOYSA-N 0 0 429.429 1.766 40 10 IDCBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N(C)C)cc3OCC(N)=O)C2=O)o1 ZINC000034878482 569260077 /nfs/dbraw/zinc/26/00/77/569260077.db2.gz LRKLSKZSBIGLJB-NVNXTCNLSA-N 0 0 442.428 1.089 40 10 IDCBRN C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1)C(=O)N1CCOCC1 ZINC000408606194 555966624 /nfs/dbraw/zinc/96/66/24/555966624.db2.gz OCFKNGWETYBNLE-CQSZACIVSA-N 0 0 434.470 1.842 40 10 IDCBRN COc1c(I)cc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-] ZINC000009311203 556279255 /nfs/dbraw/zinc/27/92/55/556279255.db2.gz QMOJORLGKMOYID-UHFFFAOYSA-N 0 0 433.183 1.122 40 10 IDCBRN COc1ccc(N2CCN(C(=O)[C@H]3CCN(S(C)(=O)=O)c4ccccc4O3)CC2)cc1 ZINC000038851206 556624651 /nfs/dbraw/zinc/62/46/51/556624651.db2.gz OENGXHOKMGMNMA-OAQYLSRUSA-N 0 0 445.541 1.961 40 10 IDCBRN COc1ccc(N2CCN(C(=O)[C@@H]3CCN(S(C)(=O)=O)c4ccccc4O3)CC2)cc1 ZINC000038851205 556624802 /nfs/dbraw/zinc/62/48/02/556624802.db2.gz OENGXHOKMGMNMA-NRFANRHFSA-N 0 0 445.541 1.961 40 10 IDCBRN Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1ccc(N3CCOCC3)cc1)O2 ZINC000044910935 556680744 /nfs/dbraw/zinc/68/07/44/556680744.db2.gz PUORQJLLNNFTGP-OAQYLSRUSA-N 0 0 445.541 1.675 40 10 IDCBRN O=C1NC(=S)NC(=O)C1=Cc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000408764813 556829321 /nfs/dbraw/zinc/82/93/21/556829321.db2.gz SUEALDAFGIODAP-UHFFFAOYSA-N 0 0 433.423 1.277 40 10 IDCBRN 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