smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2C#N)OCO3)c1Cl ZINC000001544684 562920918 /nfs/dbraw/zinc/92/09/18/562920918.db2.gz SFHTYTXFJBCUIC-UHFFFAOYSA-N 0 1 466.884 3.351 1 30 JGEFMN CCc1nn(CN2CCN(C)CC2)c(=S)n1/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000006018852 562936447 /nfs/dbraw/zinc/93/64/47/562936447.db2.gz VQAKLAVHRZGIHZ-HMAPJEAMSA-N 0 1 455.544 3.232 1 30 JGEFMN O=C1NC(=O)[C@](CC#Cc2ccc(Br)cc2)(S(=O)(=O)c2ccccc2)S1 ZINC000026025365 563022036 /nfs/dbraw/zinc/02/20/36/563022036.db2.gz FRHQVHMTYKLJJD-SFHVURJKSA-N 0 1 450.335 3.344 1 30 JGEFMN O=C1NC(=O)[C@@](CC#Cc2ccccc2)(S(=O)(=O)c2ccc(Br)cc2)S1 ZINC000026027888 563022145 /nfs/dbraw/zinc/02/21/45/563022145.db2.gz BKBROVJYNCYJLA-GOSISDBHSA-N 0 1 450.335 3.344 1 30 JGEFMN Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C(=O)NO)N4CCCC4)C3=O)cc2)c2ccccc2n1 ZINC000026161512 563022779 /nfs/dbraw/zinc/02/27/79/563022779.db2.gz FDOUDYUDNHWREP-NOZRDPDXSA-N 0 1 474.561 3.445 1 30 JGEFMN NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)O1 ZINC000026383058 563026910 /nfs/dbraw/zinc/02/69/10/563026910.db2.gz DOXXMQHNZRHZPH-RPBOFIJWSA-N 0 1 498.574 3.383 1 30 JGEFMN Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCCCN3)cc2)c2ccccc2n1 ZINC000028376204 563062683 /nfs/dbraw/zinc/06/26/83/563062683.db2.gz MBVFAXQWLSRZPW-RUZDIDTESA-N 0 1 483.590 3.304 1 30 JGEFMN N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1C[C@@H](O)NCc1cccc(Cl)c1 ZINC000028525027 563067471 /nfs/dbraw/zinc/06/74/71/563067471.db2.gz KBXGJBLWTXGQNL-OAQYLSRUSA-N 0 1 459.884 3.095 1 30 JGEFMN COCCOCC#Cc1cc(-c2[nH]nc3c2C(=O)c2cc(CN4CCN(C)CC4)ccc2-3)cs1 ZINC000028642154 563072898 /nfs/dbraw/zinc/07/28/98/563072898.db2.gz YACXOXQTGJXYNX-UHFFFAOYSA-N 0 1 476.602 3.112 1 30 JGEFMN Cc1ccc(S(=O)(=O)[N-]C(=O)C(=O)N2CCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)cc1 ZINC000045385483 563194408 /nfs/dbraw/zinc/19/44/08/563194408.db2.gz DUVSGNLSZRBIPA-UHFFFAOYSA-N 0 1 472.954 3.191 1 30 JGEFMN O=C1NC(=O)[C@](CC#Cc2ccc(F)cc2)(S(=O)(=O)c2ccc(Br)cc2)S1 ZINC000026027166 563022176 /nfs/dbraw/zinc/02/21/76/563022176.db2.gz RMQVNBLKLOVVCH-SFHVURJKSA-N 0 1 468.325 3.483 1 30 JGEFMN CSc1nc2ccccc2n1Cc1ccc([C@]2(N)CCN([C@H](CC(C)C)C(=O)NO)C2=O)cc1 ZINC000029038006 563090601 /nfs/dbraw/zinc/09/06/01/563090601.db2.gz CFGDWDJLEQTCJQ-PXDATVDWSA-N 0 1 481.622 3.113 1 30 JGEFMN CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(C#N)ccc3N2)c1=O ZINC000029128732 563096468 /nfs/dbraw/zinc/09/64/68/563096468.db2.gz HQMUNBZPLSZDOD-UHFFFAOYSA-N 0 1 469.548 3.156 1 30 JGEFMN CN1CCN(CCC#CC(=O)Nc2cc3c(cn2)ncnc3Nc2ccc(F)c(Cl)c2)CC1 ZINC000022451877 563017029 /nfs/dbraw/zinc/01/70/29/563017029.db2.gz VIANWBJPMVJZPN-UHFFFAOYSA-N 0 1 467.936 3.140 1 30 JGEFMN COc1ccccc1CCNC(=N)Nc1nc2c(s1)CCOc1ccc(CNC(C)=O)cc1-2 ZINC000026973515 563038485 /nfs/dbraw/zinc/03/84/85/563038485.db2.gz BZTJALXOPOIEMV-UHFFFAOYSA-N 0 1 465.579 3.168 1 30 JGEFMN N#Cc1ncc2nc1OCCCCOc1ccc(OCCCCN3CCOCC3)cc1NC(=O)N2 ZINC000028826318 563082452 /nfs/dbraw/zinc/08/24/52/563082452.db2.gz XZLVYPCOURNFHU-UHFFFAOYSA-N 0 1 482.541 3.035 1 30 JGEFMN COc1ccc([C@@H]2CNC3=C2C(=O)c2c4c(cn2S(=O)(=O)c2ccc(C)cc2)CCN=C43)cc1 ZINC000045299396 563185284 /nfs/dbraw/zinc/18/52/84/563185284.db2.gz PJKJTGKNRVURJJ-FQEVSTJZSA-N 0 1 473.554 3.225 1 30 JGEFMN N[C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(C(=O)c2ccccc2)c1 ZINC000013863787 563003497 /nfs/dbraw/zinc/00/34/97/563003497.db2.gz QFEIXDQUGZUYQO-FQEVSTJZSA-N 0 1 478.530 3.203 1 30 JGEFMN N#Cc1ncc2nc1OCCCCCOc1ccc(OCCCCN3CCOCC3)cc1NC(=O)N2 ZINC000028826233 563082424 /nfs/dbraw/zinc/08/24/24/563082424.db2.gz LPVWEZFFSBFJHZ-UHFFFAOYSA-N 0 1 496.568 3.425 1 30 JGEFMN Cc1cc(COc2ccc(N3CC[C@@]([C@H](C)C(=O)NO)(N(C)C)C3=O)cc2)c2ccccc2n1 ZINC000013490354 562969261 /nfs/dbraw/zinc/96/92/61/562969261.db2.gz VQXXXMXDXGETFY-DWXRJYCRSA-N 0 1 462.550 3.301 1 30 JGEFMN [NH3+][C@@H](CS)C(=O)Nc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(C(=O)c2ccccc2)c1 ZINC000013863797 563003555 /nfs/dbraw/zinc/00/35/55/563003555.db2.gz GZIUKCKLMIGIQO-FQEVSTJZSA-N 0 1 469.588 3.055 1 30 JGEFMN N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)NCCO)CC3)cc2C2=CCCCC2)n1 ZINC000035850257 563120783 /nfs/dbraw/zinc/12/07/83/563120783.db2.gz SWPGDCRPXQMSIA-UHFFFAOYSA-N 0 1 462.554 3.372 1 30 JGEFMN CS(=O)(=O)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1 ZINC000035974869 563121655 /nfs/dbraw/zinc/12/16/55/563121655.db2.gz AOPYRPVBZZQJMJ-UHFFFAOYSA-N 0 1 495.605 3.242 1 30 JGEFMN C=CCN(Cc1ccc(C(=O)OCC)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043122756 563167742 /nfs/dbraw/zinc/16/77/42/563167742.db2.gz SXCNLVJCKODIFV-DEOSSOPVSA-N 0 1 456.493 3.309 1 30 JGEFMN CCCc1nn(CN2CCN(C)CC2)c(=S)n1N=Cc1c[nH]nc1-c1ccc(Cl)cc1 ZINC000043060125 563165645 /nfs/dbraw/zinc/16/56/45/563165645.db2.gz HLJGXRPEOWLTCY-ZVHZXABRSA-N 0 1 459.023 3.497 1 30 JGEFMN COC(=O)[C@H](CCSC)NC(=O)c1cccc(CNCc2cncn2Cc2ccc(C#N)cc2)c1 ZINC000026148109 563022312 /nfs/dbraw/zinc/02/23/12/563022312.db2.gz ZREJJLKRRAAESU-DEOSSOPVSA-N 0 1 491.617 3.117 1 30 JGEFMN Cn1cncc1CN1C[C@@H](N(Cc2ccccc2F)C(=O)c2cnc[nH]2)Cc2cc(C#N)ccc21 ZINC000028815972 563079422 /nfs/dbraw/zinc/07/94/22/563079422.db2.gz MXMPCSIZBFAFNN-NRFANRHFSA-N 0 1 469.524 3.428 1 30 JGEFMN N#CC1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(Cc2ccccc2)CC1 ZINC000028817676 563079834 /nfs/dbraw/zinc/07/98/34/563079834.db2.gz NDVPXTVOHSJTOO-RUZDIDTESA-N 0 1 480.653 3.496 1 30 JGEFMN CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN(C)CCc3ccccc3)nn2)O1 ZINC000040894720 563153729 /nfs/dbraw/zinc/15/37/29/563153729.db2.gz DQLWXKIYXVPAMJ-ULDOEVFSSA-N 0 1 465.642 3.464 1 30 JGEFMN COCOc1cc(O)c(C(=O)/C=C/c2ccc(OCOC)c(OCOC)c2)c(OCOC)c1 ZINC000013119473 562961381 /nfs/dbraw/zinc/96/13/81/562961381.db2.gz QFHIMBFWWKHSJP-FNORWQNLSA-N 0 1 464.467 3.219 3 30 JGEFMN CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(C#N)cc2)ccc1O ZINC000026834825 563036483 /nfs/dbraw/zinc/03/64/83/563036483.db2.gz HFITYLFCKGJHCX-QPPBQGQZSA-N 0 1 451.548 3.242 1 30 JGEFMN CCC[C@@]1(C)c2ccccc2C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O ZINC000028882557 563084847 /nfs/dbraw/zinc/08/48/47/563084847.db2.gz SMXHQQKWMTXJLJ-QFIPXVFZSA-N 0 1 489.575 3.181 1 30 JGEFMN C=C(C)CN1C[C@@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1 ZINC000029130186 563096882 /nfs/dbraw/zinc/09/68/82/563096882.db2.gz JJARNQDLIPGYKD-UKILVPOCSA-N 0 1 474.561 3.234 1 30 JGEFMN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](NCc2cccnc2)c2ccccc2)CC1 ZINC000013833337 563000368 /nfs/dbraw/zinc/00/03/68/563000368.db2.gz PMMLUTDXOLETKM-CLJLJLNGSA-N 0 1 454.578 3.415 1 30 JGEFMN Cc1ccc(NC(=NC#N)Nc2ccccc2Br)c(O)c1S(=O)(=O)N(C)C ZINC000036143844 563122732 /nfs/dbraw/zinc/12/27/32/563122732.db2.gz WEGWRFJDASFVFU-UHFFFAOYSA-N 0 1 452.334 3.075 1 30 JGEFMN C=CCN(Cc1ccc(C(=O)OCC)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043122753 563167693 /nfs/dbraw/zinc/16/76/93/563167693.db2.gz SXCNLVJCKODIFV-XMMPIXPASA-N 0 1 456.493 3.309 1 30 JGEFMN COc1ccc([C@H]2CNC3=C2C2=NCCc4cn(S(=O)(=O)c5ccc(C)cc5)c(c42)C3=O)cc1 ZINC000045287862 563184284 /nfs/dbraw/zinc/18/42/84/563184284.db2.gz PSMRAICSHHOMFS-HXUWFJFHSA-N 0 1 473.554 3.225 1 30 JGEFMN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008686509 562952780 /nfs/dbraw/zinc/95/27/80/562952780.db2.gz AFYULNLQVONRKM-BUVRLJJBSA-N 0 1 454.552 3.275 1 30 JGEFMN CN=C(NCC[C@H]1CCCC[C@@]1(C(=S)NC)c1cccnc1)NS(=O)(=O)c1ccccc1 ZINC000013590030 562978176 /nfs/dbraw/zinc/97/81/76/562978176.db2.gz NCDJDTIMAUKYBZ-JPYJTQIMSA-N 0 1 473.668 3.412 1 30 JGEFMN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](NCc2cccnc2)c2ccccc2)CC1 ZINC000013833339 563000365 /nfs/dbraw/zinc/00/03/65/563000365.db2.gz PMMLUTDXOLETKM-IZZNHLLZSA-N 0 1 454.578 3.415 1 30 JGEFMN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](NCc2cccnc2)c2ccccc2)CC1 ZINC000013833340 563000390 /nfs/dbraw/zinc/00/03/90/563000390.db2.gz PMMLUTDXOLETKM-UIOOFZCWSA-N 0 1 454.578 3.415 1 30 JGEFMN COc1cc(OC)c(N2CCN(C)CC2)cc1C(=O)/C=C/c1ccc(N2CCN(C)CC2)cc1 ZINC000028871352 563084251 /nfs/dbraw/zinc/08/42/51/563084251.db2.gz WZTNBYPGISNIGE-JXMROGBWSA-N 0 1 464.610 3.104 1 30 JGEFMN CCCC1(CCC)c2ccccc2C(=O)C(=C2Nc3ccc(OCC(N)=O)cc3S(=O)(=O)N2)C1=O ZINC000038324030 563133880 /nfs/dbraw/zinc/13/38/80/563133880.db2.gz PHAGXBLHKWJKCO-UHFFFAOYSA-N 0 1 497.573 3.453 1 30 JGEFMN COc1ccc([C@H]2CNC3=C2C(=O)c2c4c(cn2S(=O)(=O)c2ccc(C)cc2)CCN=C43)cc1 ZINC000045299393 563185303 /nfs/dbraw/zinc/18/53/03/563185303.db2.gz PJKJTGKNRVURJJ-HXUWFJFHSA-N 0 1 473.554 3.225 1 30 JGEFMN O=C1c2[nH]cc3c2C(=[NH+]CC3)C2=C1NCCc1cc(Br)c([O-])c(Br)c12 ZINC000001618509 562921602 /nfs/dbraw/zinc/92/16/02/562921602.db2.gz WLSLCUCNBRINFC-UHFFFAOYSA-N 0 1 463.129 3.344 1 30 JGEFMN O=C1NC(=O)[C@@](CC#Cc2ccc(Br)cc2)(S(=O)(=O)c2ccccc2)S1 ZINC000026025372 563022048 /nfs/dbraw/zinc/02/20/48/563022048.db2.gz FRHQVHMTYKLJJD-GOSISDBHSA-N 0 1 450.335 3.344 1 30 JGEFMN O=C1NC(=O)[C@](CC#Cc2ccccc2)(S(=O)(=O)c2ccc(Br)cc2)S1 ZINC000026027895 563022151 /nfs/dbraw/zinc/02/21/51/563022151.db2.gz BKBROVJYNCYJLA-SFHVURJKSA-N 0 1 450.335 3.344 1 30 JGEFMN O=C1NC(=O)[C@](CC#Cc2ccc(Br)cc2)(S(=O)(=O)c2ccc(F)cc2)S1 ZINC000026027820 563022179 /nfs/dbraw/zinc/02/21/79/563022179.db2.gz LNIFXTITWLQGLX-SFHVURJKSA-N 0 1 468.325 3.483 1 30 JGEFMN CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC#N)ccc3N2)c1=O ZINC000029129014 563096571 /nfs/dbraw/zinc/09/65/71/563096571.db2.gz WOSWZDAGSOOHJQ-UHFFFAOYSA-N 0 1 499.574 3.187 1 30 JGEFMN CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5ccccc5C#N)CC4)cc32)CC1 ZINC000013606631 562978870 /nfs/dbraw/zinc/97/88/70/562978870.db2.gz NBZSOFCUUKJUJF-UHFFFAOYSA-N 0 1 469.589 3.191 1 30 JGEFMN Cc1ccc(CS(=O)(=O)[N-]c2ccc(NC(=O)[C@@H]([NH3+])CS)cc2C(=O)c2ccccc2)cc1 ZINC000013863798 563003516 /nfs/dbraw/zinc/00/35/16/563003516.db2.gz HYOVRUOWVJHFSA-NRFANRHFSA-N 0 1 483.615 3.364 1 30 JGEFMN COc1ccc(CC(=O)Nc2ccc(NC(=O)[C@@H](N)CS)cc2C(=O)c2ccccc2)cc1 ZINC000013863789 563003571 /nfs/dbraw/zinc/00/35/71/563003571.db2.gz DZFHIUIZHFJFJE-NRFANRHFSA-N 0 1 463.559 3.303 1 30 JGEFMN COc1cc([C@H]2Oc3cc(/C=C/C(=O)c4c(O)cc(O)cc4O)cc(OC)c3O[C@@H]2CO)ccc1O ZINC000026579753 563031269 /nfs/dbraw/zinc/03/12/69/563031269.db2.gz ZKQXPTYOQFOOMU-AFMQLUKHSA-N 0 1 496.468 3.296 1 30 JGEFMN Brc1cccc(-c2[nH]nc3ncnc(C#Cc4ccc(N5CCOCC5)nc4)c32)c1 ZINC000028349350 563060977 /nfs/dbraw/zinc/06/09/77/563060977.db2.gz DHZRBLWTWFPJJQ-UHFFFAOYSA-N 0 1 461.323 3.414 1 30 JGEFMN Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCCCN3)cc2)c2ccccc2n1 ZINC000028376197 563062736 /nfs/dbraw/zinc/06/27/36/563062736.db2.gz MBVFAXQWLSRZPW-VWLOTQADSA-N 0 1 483.590 3.304 1 30 JGEFMN CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(S(C)(=O)=O)c2)cc1 ZINC000028461193 563064605 /nfs/dbraw/zinc/06/46/05/563064605.db2.gz VUZKEUMRGDMAPT-UHFFFAOYSA-N 0 1 483.681 3.335 1 30 JGEFMN CCC[C@]1(C)c2ccccc2C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O ZINC000028882554 563084823 /nfs/dbraw/zinc/08/48/23/563084823.db2.gz SMXHQQKWMTXJLJ-JOCHJYFZSA-N 0 1 489.575 3.181 1 30 JGEFMN COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NCCN1CCN(C)CC1 ZINC000022938957 563019379 /nfs/dbraw/zinc/01/93/79/563019379.db2.gz MGKBPSFLESQQNG-UHFFFAOYSA-N 0 1 469.007 3.484 3 30 JGEFMN N#Cc1ncc2nc1OCC/C=C\COc1ccc(OCCCCN3CCOCC3)cc1NC(=O)N2 ZINC000028826103 563082352 /nfs/dbraw/zinc/08/23/52/563082352.db2.gz JJLKNXAGGRUTCQ-IWQZZHSRSA-N 0 1 494.552 3.201 1 30 JGEFMN C#CCN(CC)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4 ZINC000040943618 563159131 /nfs/dbraw/zinc/15/91/31/563159131.db2.gz ISJINKDMRWQIDV-UHFFFAOYSA-N 0 1 459.502 3.404 1 30 JGEFMN N#CC1(c2ccc(F)cc2)CCN(CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1 ZINC000013809190 562995640 /nfs/dbraw/zinc/99/56/40/562995640.db2.gz YVYVBMJSGUJZBA-HSZRJFAPSA-N 0 1 497.521 3.405 1 30 JGEFMN O=C1NC(=O)[C@@](CC#Cc2ccc(F)cc2)(S(=O)(=O)c2ccc(Br)cc2)S1 ZINC000026027176 563022143 /nfs/dbraw/zinc/02/21/43/563022143.db2.gz RMQVNBLKLOVVCH-GOSISDBHSA-N 0 1 468.325 3.483 1 30 JGEFMN O=C1NC(=O)[C@@](CC#Cc2ccc(Br)cc2)(S(=O)(=O)c2ccc(F)cc2)S1 ZINC000026027812 563022168 /nfs/dbraw/zinc/02/21/68/563022168.db2.gz LNIFXTITWLQGLX-GOSISDBHSA-N 0 1 468.325 3.483 1 30 JGEFMN Cn1cncc1CN1C[C@H](N(Cc2ccccc2F)C(=O)c2cnc[nH]2)Cc2cc(C#N)ccc21 ZINC000028815974 563079457 /nfs/dbraw/zinc/07/94/57/563079457.db2.gz MXMPCSIZBFAFNN-OAQYLSRUSA-N 0 1 469.524 3.428 1 30 JGEFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc3c(c2C#N)OCO3)c1Cl ZINC000029411073 563103216 /nfs/dbraw/zinc/10/32/16/563103216.db2.gz LAJWTDLCTDQOJG-UHFFFAOYSA-N 0 1 466.884 3.351 1 30 JGEFMN COc1ccc([C@@H]2CNC3=C2C2=NCCc4cn(S(=O)(=O)c5ccc(C)cc5)c(c42)C3=O)cc1 ZINC000045287859 563184288 /nfs/dbraw/zinc/18/42/88/563184288.db2.gz PSMRAICSHHOMFS-FQEVSTJZSA-N 0 1 473.554 3.225 1 30 JGEFMN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000102530090 130183639 /nfs/dbraw/zinc/18/36/39/130183639.db2.gz DLIRVDFHEJHZDW-GGXBLSIXSA-N 0 1 492.572 3.163 3 30 JGEFMN Cn1nc(-c2ccc(S(=O)(=O)NC(N=N)Nc3ccc(Cl)cc3)s2)cc1C(F)(F)F ZINC000005579353 562934277 /nfs/dbraw/zinc/93/42/77/562934277.db2.gz OOUHZVRRJCWAFQ-UHFFFAOYSA-N 0 1 478.909 3.441 1 30 JGEFMN COc1cc2cc(C(=O)N3C[C@H]4C[C@]45c4c(CN(C)C)c(C)[nH]c4C(=O)C=C35)[nH]c2c(OC)c1OC ZINC000026817959 563035546 /nfs/dbraw/zinc/03/55/46/563035546.db2.gz FXNMOIGDSCWVLF-RXAIFQJESA-N 0 1 490.560 3.386 1 30 JGEFMN CN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(NC(=O)/C=C/c1ccc(Cl)cc1)C=CC(=O)[C@@H]3O5 ZINC000040762536 563147808 /nfs/dbraw/zinc/14/78/08/563147808.db2.gz WWQXWJAQVHUPMG-IAYRCESESA-N 0 1 462.933 3.012 1 30 JGEFMN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](NCc2cccnc2)c2ccccc2)CC1 ZINC000013833338 563000383 /nfs/dbraw/zinc/00/03/83/563000383.db2.gz PMMLUTDXOLETKM-FTJBHMTQSA-N 0 1 454.578 3.415 1 30 JGEFMN N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1C[C@H](O)NCc1cccc(Cl)c1 ZINC000028525026 563067493 /nfs/dbraw/zinc/06/74/93/563067493.db2.gz KBXGJBLWTXGQNL-NRFANRHFSA-N 0 1 459.884 3.095 1 30 JGEFMN Cc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1 ZINC000053178284 563205140 /nfs/dbraw/zinc/20/51/40/563205140.db2.gz QVNZBDLTUKCPGJ-SHQCIBLASA-N 0 1 476.577 3.429 1 30 in-vitro JGEFMN