smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc(NS(=O)(=O)c2ccc(Br)c(C(=O)[O-])c2)c(O)c1 ZINC000746055319 1078765237 /nfs/dbraw/zinc/76/52/37/1078765237.db2.gz DAJLSRWBWUMAMC-UHFFFAOYSA-N -2 1 416.205 2.352 20 0 HEADML Cc1cc(C(=O)N[C@H](CNC(=O)OC(C)(C)C)CC(C)C)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000746248670 1078831460 /nfs/dbraw/zinc/83/14/60/1078831460.db2.gz UKZDXNKDWFIHEU-LBPRGKRZSA-N -2 1 419.482 2.414 20 0 HEADML CCN(CCCNC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1)C(=O)OC(C)(C)C ZINC000746257963 1078834478 /nfs/dbraw/zinc/83/44/78/1078834478.db2.gz AOXDVTVJKZDFFR-UHFFFAOYSA-N -2 1 405.455 2.121 20 0 HEADML Cc1nnc(-c2ccc([N-]S(=O)(=O)c3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc2)o1 ZINC000740700725 1076226541 /nfs/dbraw/zinc/22/65/41/1076226541.db2.gz DGALJLGMYIVTKB-UHFFFAOYSA-N -3 1 403.372 2.242 20 0 HEADML COCCN(CCC(=O)[O-])C(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000766989440 1079548999 /nfs/dbraw/zinc/54/89/99/1079548999.db2.gz GXQOGDITTIISAN-UHFFFAOYSA-N -2 1 406.460 2.051 20 0 HEADML Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)OCc3n[nH]c(=O)[n-]3)c2)c1 ZINC000785558675 1080057660 /nfs/dbraw/zinc/05/76/60/1080057660.db2.gz MGJICEHFGLKEAE-UHFFFAOYSA-N -2 1 402.432 2.285 20 0 HEADML CC1(C)OC[C@H](CNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])O1 ZINC000769214572 1081004407 /nfs/dbraw/zinc/00/44/07/1081004407.db2.gz GLDRETSRBIYFHT-LBPRGKRZSA-N -2 1 412.489 2.136 20 0 HEADML O=C([O-])c1cc(Br)c(S(=O)(=O)[N-]c2ccc3n[nH]nc3c2)s1 ZINC000769632114 1081150224 /nfs/dbraw/zinc/15/02/24/1081150224.db2.gz AIYFCFKXIMKNCI-UHFFFAOYSA-N -2 1 403.239 2.281 20 0 HEADML O=C([O-])c1cc(Br)c(S(=O)(=O)[N-]c2ccc3nn[nH]c3c2)s1 ZINC000769632114 1081150226 /nfs/dbraw/zinc/15/02/26/1081150226.db2.gz AIYFCFKXIMKNCI-UHFFFAOYSA-N -2 1 403.239 2.281 20 0 HEADML Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@]3(C(=O)[O-])CCOC3)ccc2C)cc1 ZINC000540711246 939294957 /nfs/dbraw/zinc/29/49/57/939294957.db2.gz DMDCFEDGEIDQLE-HXUWFJFHSA-N -2 1 418.471 2.078 20 0 HEADML Cc1cc(C(=O)NC[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000746195099 1078815527 /nfs/dbraw/zinc/81/55/27/1078815527.db2.gz VEGKTOUQCGXASE-LBPRGKRZSA-N -2 1 417.466 2.121 20 0 HEADML Cc1cc(C(=O)NC[C@H](NC(=O)OC(C)(C)C)C(C)C)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000746273039 1078840316 /nfs/dbraw/zinc/84/03/16/1078840316.db2.gz RIDPPRYFQYLVPX-LBPRGKRZSA-N -2 1 405.455 2.024 20 0 HEADML CCS(=O)(=O)[N-]c1cc(OC)ccc1S(=O)(=O)[N-]c1ccc(COC)cc1 ZINC000766586558 1079138773 /nfs/dbraw/zinc/13/87/73/1079138773.db2.gz ULVKDYJTLHIGPR-UHFFFAOYSA-N -2 1 414.505 2.404 20 0 HEADML COC(=O)c1cc(S(=O)(=O)[N-]c2cc(F)c(C(=O)[O-])c(F)c2)ccc1OC ZINC000742232386 1076802691 /nfs/dbraw/zinc/80/26/91/1076802691.db2.gz UQDGHZKRSWUUSN-UHFFFAOYSA-N -2 1 401.343 2.259 20 0 HEADML COCCN(CCC(=O)[O-])C(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1 ZINC000766990500 1079551076 /nfs/dbraw/zinc/55/10/76/1079551076.db2.gz SOJKTWGWXYWKAT-UHFFFAOYSA-N -2 1 424.450 2.190 20 0 HEADML Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)OCc3n[nH]c(=O)[n-]3)cc2)cc1C ZINC000785511254 1080058780 /nfs/dbraw/zinc/05/87/80/1080058780.db2.gz MDYDNOIVRRZZMI-UHFFFAOYSA-N -2 1 402.432 2.285 20 0 HEADML CS(=O)(=O)Nc1ccccc1[N-]S(=O)(=O)c1cc(Cl)c(F)c(C(=O)[O-])c1 ZINC000767737987 1080058981 /nfs/dbraw/zinc/05/89/81/1080058981.db2.gz OGCVNYGBJQWMKY-UHFFFAOYSA-N -2 1 422.843 2.350 20 0 HEADML CCCCCCn1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(F)c2)c(=O)[nH]c1=O ZINC000769635615 1081155023 /nfs/dbraw/zinc/15/50/23/1081155023.db2.gz GYAYNZSZHUKVQK-UHFFFAOYSA-N -2 1 413.427 2.167 20 0 HEADML CS(=O)(=O)Nc1ccc(Cl)c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1 ZINC000745977564 1078715731 /nfs/dbraw/zinc/71/57/31/1078715731.db2.gz YRFRYGHESAKIPL-UHFFFAOYSA-N -2 1 422.843 2.350 20 0 HEADML Cc1cc(C(=O)N2C[C@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000746257905 1078834433 /nfs/dbraw/zinc/83/44/33/1078834433.db2.gz JXENPAFHJOPFHI-RYUDHWBXSA-N -2 1 417.466 2.214 20 0 HEADML Cc1cc(C(=O)N(C)C2CCN(C(=O)OC(C)(C)C)CC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000742244755 1076804863 /nfs/dbraw/zinc/80/48/63/1076804863.db2.gz QTIOQDDRMMJYKH-UHFFFAOYSA-N -2 1 417.466 2.216 20 0 HEADML CNC(=O)Cc1ccc([N-]S(=O)(=O)c2cc(Cl)c(F)c(C(=O)[O-])c2)cc1 ZINC000767739862 1080059783 /nfs/dbraw/zinc/05/97/83/1080059783.db2.gz UXIQDGMHRURVNM-UHFFFAOYSA-N -2 1 400.815 2.267 20 0 HEADML CCNC(=O)N1CCc2ccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])c(F)c3)cc21 ZINC000768503730 1080596202 /nfs/dbraw/zinc/59/62/02/1080596202.db2.gz KGMKXCAHNMVCLZ-UHFFFAOYSA-N -2 1 407.423 2.417 20 0 HEADML O=C([O-])[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)[C@H]1CCCOC1 ZINC000432116794 939177562 /nfs/dbraw/zinc/17/75/62/939177562.db2.gz QXIGGTCAHZQEAI-YJBOKZPZSA-N -2 1 418.471 2.097 20 0 HEADML Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@]3(C(=O)[O-])CCOC3)ccc2C)c1 ZINC000538513576 939279464 /nfs/dbraw/zinc/27/94/64/939279464.db2.gz PYRPVIVVWHPTJB-FQEVSTJZSA-N -2 1 418.471 2.078 20 0 HEADML O=C([O-])[C@@]1(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)CCSC1 ZINC000540705811 939294036 /nfs/dbraw/zinc/29/40/36/939294036.db2.gz CLPQHSLFNQMIKQ-GOSISDBHSA-N -2 1 424.475 2.317 20 0 HEADML COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)NOCC(F)(F)F)c1 ZINC000770026139 1078694006 /nfs/dbraw/zinc/69/40/06/1078694006.db2.gz XUQDPLLORNFEPZ-UHFFFAOYSA-N -2 1 420.365 2.425 20 0 HEADML Cc1cc(C(=O)N[C@H](C)c2ccc(N3CCOC3=O)cc2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000746171001 1078814889 /nfs/dbraw/zinc/81/48/89/1078814889.db2.gz ODZRGBQRKBXTPK-LLVKDONJSA-N -2 1 409.402 2.192 20 0 HEADML Cc1cc(C(=O)N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000746257911 1078834423 /nfs/dbraw/zinc/83/44/23/1078834423.db2.gz JXENPAFHJOPFHI-VXGBXAGGSA-N -2 1 417.466 2.214 20 0 HEADML Cc1ccc(NS(C)(=O)=O)c([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c1 ZINC000742030456 1076725709 /nfs/dbraw/zinc/72/57/09/1076725709.db2.gz DCLYSMNEUOPHGY-UHFFFAOYSA-N -2 1 402.425 2.005 20 0 HEADML O=C([O-])[C@]1(F)CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)C1 ZINC000767218589 1079745485 /nfs/dbraw/zinc/74/54/85/1079745485.db2.gz VFBNZFQWQWEBRC-SFHVURJKSA-N -2 1 410.398 2.265 20 0 HEADML Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)OCc3n[nH]c(=O)[n-]3)cc2)c1C ZINC000785514108 1080028812 /nfs/dbraw/zinc/02/88/12/1080028812.db2.gz BPZYNQNNQUVPEQ-UHFFFAOYSA-N -2 1 402.432 2.285 20 0 HEADML Cn1c(=O)n(C)c2cc([N-]S(=O)(=O)c3cc(Cl)c(F)c(C(=O)[O-])c3)ccc21 ZINC000767733606 1080069003 /nfs/dbraw/zinc/06/90/03/1080069003.db2.gz RVQJFWRXRULGLE-UHFFFAOYSA-N -2 1 413.814 2.169 20 0 HEADML CS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)c(F)c(C(=O)[O-])c2)cc1 ZINC000767733943 1080069373 /nfs/dbraw/zinc/06/93/73/1080069373.db2.gz ANMSQSACPJXYMA-UHFFFAOYSA-N -2 1 407.828 2.382 20 0 HEADML Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N[C@@]3(C(=O)[O-])CCSC3)cc2)cc1 ZINC000539605523 939285470 /nfs/dbraw/zinc/28/54/70/939285470.db2.gz WNZMJMAWCXKAJA-IBGZPJMESA-N -2 1 420.512 2.486 20 0 HEADML 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ZINC000746288985 1078837157 /nfs/dbraw/zinc/83/71/57/1078837157.db2.gz NGJSKDCXXGPXKY-UHFFFAOYSA-N -2 1 417.466 2.310 20 0 HEADML COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(N2CCOC[C@@H]2C)cc1 ZINC000737761634 1075920615 /nfs/dbraw/zinc/92/06/15/1075920615.db2.gz WNMVNYSOZLRCIL-ZDUSSCGKSA-N -2 1 406.460 2.419 20 0 HEADML CCCCCCNC(=O)[C@H]1CCCN(C(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)C1 ZINC000742247850 1076805730 /nfs/dbraw/zinc/80/57/30/1076805730.db2.gz CWHUDLKYVGDYIB-AWEZNQCLSA-N -2 1 415.494 2.293 20 0 HEADML Cc1cc(C(=O)N[C@](C)(CNC(=O)OC(C)(C)C)C(C)C)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000742254657 1076810299 /nfs/dbraw/zinc/81/02/99/1076810299.db2.gz GIIADAFTMPYIHF-HXUWFJFHSA-N -2 1 419.482 2.414 20 0 HEADML Cc1ccc(N2CCOC2=O)cc1[N-]S(=O)(=O)c1ccc(OCC(=O)[O-])c(F)c1 ZINC000743268265 1077020590 /nfs/dbraw/zinc/02/05/90/1077020590.db2.gz IWARTZFYVNQRIT-UHFFFAOYSA-N -2 1 424.406 2.355 20 0 HEADML O=C([O-])[C@@]1(F)CCN(C(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)C1 ZINC000767218574 1079744984 /nfs/dbraw/zinc/74/49/84/1079744984.db2.gz TVXPFJHNRQJFOS-GOSISDBHSA-N -2 1 410.398 2.265 20 0 HEADML CCn1cc([N-]S(=O)(=O)c2sc(C(=O)[O-])cc2Br)ccc1=O ZINC000769628173 1081145088 /nfs/dbraw/zinc/14/50/88/1081145088.db2.gz LUDGQEFJJPDZRP-UHFFFAOYSA-N -2 1 407.267 2.191 20 0 HEADML Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N[C@]3(C(=O)[O-])CCOC3)c2)c1 ZINC000539572733 939282585 /nfs/dbraw/zinc/28/25/85/939282585.db2.gz GFKCSSDXDDRKJP-HXUWFJFHSA-N -2 1 418.471 2.078 20 0 HEADML Cc1cc(C(=O)N[C@@H](C)c2ccc(N3CCCC3=O)cc2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000746171405 1078809707 /nfs/dbraw/zinc/80/97/07/1078809707.db2.gz VVSKDIRUOGLSDY-LBPRGKRZSA-N -2 1 407.430 2.362 20 0 HEADML Cc1cc(C(=O)N2CCCN(C(=O)Oc3ccccc3)CC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000746200814 1079099431 /nfs/dbraw/zinc/09/94/31/1079099431.db2.gz DEPOTRPBVSQXAE-UHFFFAOYSA-N -2 1 423.429 2.091 20 0 HEADML CN1C(=O)COc2ccc([N-]S(=O)(=O)c3cc(C(=O)[O-])cc4c3CCCC4)cc21 ZINC000743269314 1077021026 /nfs/dbraw/zinc/02/10/26/1077021026.db2.gz LXFZLVBDGZGFFL-UHFFFAOYSA-N -2 1 416.455 2.420 20 0 HEADML Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)N2CC[C@](F)(C(=O)[O-])C2)cc1 ZINC000767214545 1079742336 /nfs/dbraw/zinc/74/23/36/1079742336.db2.gz RHLKJPDHNAHOLK-LJQANCHMSA-N -2 1 406.435 2.435 20 0 HEADML O=C(NC[C@H](O)c1cccnc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC000772507782 1079906043 /nfs/dbraw/zinc/90/60/43/1079906043.db2.gz ONTDSSNIOHLIHN-INIZCTEOSA-N -2 1 419.484 2.113 20 0 HEADML CN1C(=O)COc2ccc([N-]S(=O)(=O)c3cc(Cl)c(F)c(C(=O)[O-])c3)cc21 ZINC000767739990 1080059971 /nfs/dbraw/zinc/05/99/71/1080059971.db2.gz UAEIYNWCPNSRFB-UHFFFAOYSA-N -2 1 414.798 2.333 20 0 HEADML Cc1c([N-]S(=O)(=O)c2cc(Cl)c(F)c(C(=O)[O-])c2)cccc1-n1cnnn1 ZINC000767734581 1080069895 /nfs/dbraw/zinc/06/98/95/1080069895.db2.gz ICYGWLUEZCWPMU-UHFFFAOYSA-N -2 1 411.802 2.262 20 0 HEADML O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(N3C(=O)CCCC3=O)cc2)cc1F ZINC000768499233 1080593623 /nfs/dbraw/zinc/59/36/23/1080593623.db2.gz XJEDQLGQLUTMIG-UHFFFAOYSA-N -2 1 406.391 2.368 20 0 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