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(CCCNC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1 ZINC000024750434 1067733102 /nfs/dbraw/zinc/73/31/02/1067733102.db2.gz YLUJXDOSVHILCB-UHFFFAOYSA-N 0 1 469.546 -0.229 20 10 JBCDMN COc1ccc(N2CCN(CCCNC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000747703168 1068534290 /nfs/dbraw/zinc/53/42/90/1068534290.db2.gz LMJVCSTYUQPNKM-UHFFFAOYSA-N 0 1 469.546 -0.229 20 10 JBCDMN COc1ccc(N2CCN(CCCNC(=O)N3CCN(C(=O)Cn4cnnn4)CC3)CC2)cc1 ZINC000916196425 1068132291 /nfs/dbraw/zinc/13/22/91/1068132291.db2.gz FRQUZQQJDSSVCV-UHFFFAOYSA-N 0 1 471.566 -0.252 20 10 JBCDMN COc1ccc(N2CCN(C[C@@H](O)CN(C)CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC001167911052 1067736914 /nfs/dbraw/zinc/73/69/14/1067736914.db2.gz ADYXMYLZOFIMGJ-HKUYNNGSSA-N 0 1 454.593 -0.587 20 10 JBCDMN COc1ccc(N2CCN(C[C@H](O)CN(C)CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC001167911053 1067737029 /nfs/dbraw/zinc/73/70/29/1067737029.db2.gz ADYXMYLZOFIMGJ-IEBWSBKVSA-N 0 1 454.593 -0.587 20 10 JBCDMN COc1ccc(N2CCN(C[C@@H](O)CN(C)CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC001167911054 1067737430 /nfs/dbraw/zinc/73/74/30/1067737430.db2.gz ADYXMYLZOFIMGJ-MJGOQNOKSA-N 0 1 454.593 -0.587 20 10 JBCDMN COc1ccc(N2CCN(C[C@H](O)CN(C)CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC001167911055 1067737301 /nfs/dbraw/zinc/73/73/01/1067737301.db2.gz ADYXMYLZOFIMGJ-PKOBYXMFSA-N 0 1 454.593 -0.587 20 10 JBCDMN Cc1cc(=O)oc2cc([O-])c(C[N@H+](C)CC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)cc12 ZINC001184363647 1068784373 /nfs/dbraw/zinc/78/43/73/1068784373.db2.gz XRSKSCWFUGDFSC-QAXIVFOWSA-N 0 1 466.487 -0.801 20 10 JBCDMN COc1ccc(N2CCN(S(=O)(=O)CCNS(=O)(=O)N=S(C)(C)=O)CC2)cc1 ZINC001192246327 1068905514 /nfs/dbraw/zinc/90/55/14/1068905514.db2.gz VHJGWWRNYDXTHD-UHFFFAOYSA-N 0 1 454.596 -0.291 20 10 JBCDMN CC(=O)OC[C@H]([NH3+])C(=O)Nc1c(O)c(S(=O)(=O)[O-])c(O)c2c1C(=O)c1ccccc1C2=O ZINC001219258683 1069534090 /nfs/dbraw/zinc/53/40/90/1069534090.db2.gz TVCPWZSQFQNBJE-JTQLQIEISA-N 0 1 464.408 -0.051 20 10 JBCDMN CC(C)[C@@H](N)C(=O)OC[C@H](CO)OCn1cnc2c1n(C(=O)Cc1ccc(N)cc1)c(N)nc2=O ZINC001220123088 1069550970 /nfs/dbraw/zinc/55/09/70/1069550970.db2.gz VGGYDCBVGZTPHB-DOTOQJQBSA-N 0 1 487.517 -0.498 20 10 JBCDMN CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2c1n(C(=O)Cc1ccc(N)cc1)c(N)nc2=O ZINC001220123089 1069550753 /nfs/dbraw/zinc/55/07/53/1069550753.db2.gz VGGYDCBVGZTPHB-RDJZCZTQSA-N 0 1 487.517 -0.498 20 10 JBCDMN O=S(=O)(Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)c1cccc2nsnc21 ZINC001260388562 1069764992 /nfs/dbraw/zinc/76/49/92/1069764992.db2.gz NGNSMBOUSWZTLR-COWMOVNHSA-N 0 1 469.497 -0.329 20 10 JBCDMN O=S(=O)(Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1)c1cccc2nsnc21 ZINC001260389006 1069765370 /nfs/dbraw/zinc/76/53/70/1069765370.db2.gz NGNSMBOUSWZTLR-JGRFCZEVSA-N 0 1 469.497 -0.329 20 10 JBCDMN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NCCN3CC[C@@H](O)C3)CC2)cc1 ZINC001478933697 1068284065 /nfs/dbraw/zinc/28/40/65/1068284065.db2.gz CYLLDPJCSQHMCJ-GOSISDBHSA-N 0 1 455.581 -0.487 20 10 JBCDMN O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)NC[C@@]1(CO)COC[C@@H]2CCCN21 ZINC001565044951 1069292534 /nfs/dbraw/zinc/29/25/34/1069292534.db2.gz VZHGXMWWTWMTII-PZJWPPBQSA-N 0 1 452.577 -0.054 20 10 JBCDMN CN1CCN(c2ccc(CNC(=O)N3CCN(C(=O)CN4C(=O)CCC4=O)CC3)cc2)CC1 ZINC001565271647 1069292942 /nfs/dbraw/zinc/29/29/42/1069292942.db2.gz VUOOSFDPDPOXLL-UHFFFAOYSA-N 0 1 456.547 -0.059 20 10 JBCDMN COc1ccc(N2CCN(CCCNC(=O)CN3CCN(S(C)(=O)=O)CC3)CC2)cc1 ZINC001624528473 1069706167 /nfs/dbraw/zinc/70/61/67/1069706167.db2.gz ITJVWYRALUWDMB-UHFFFAOYSA-N 0 1 453.609 -0.099 20 10 JBCDMN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C3CN([C@H]4CCOC4)C3)CC2)cc1 ZINC001640980190 1069815233 /nfs/dbraw/zinc/81/52/33/1069815233.db2.gz NJZXGHGPMNEFRR-IBGZPJMESA-N 0 1 452.577 -0.016 20 10 JBCDMN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C3CN([C@@H]4CCOC4)C3)CC2)cc1 ZINC001640980191 1069815675 /nfs/dbraw/zinc/81/56/75/1069815675.db2.gz NJZXGHGPMNEFRR-LJQANCHMSA-N 0 1 452.577 -0.016 20 10 JBCDMN CNS(=O)(=O)N1CCN(C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC001666607218 1069946773 /nfs/dbraw/zinc/94/67/73/1069946773.db2.gz FOJAFWJITOMQJQ-UHFFFAOYSA-N 0 1 454.597 -0.001 20 10 JBCDMN COc1ccc(N2CCN(CCCNC(=O)NC3CN(S(=O)(=O)N(C)C)C3)CC2)cc1 ZINC001676588035 1069965955 /nfs/dbraw/zinc/96/59/55/1069965955.db2.gz XURZNBVKQWGUSA-UHFFFAOYSA-N 0 1 454.597 -0.003 20 10 JBCDMN COc1ccc(N2CCN(CCCNC(=O)N3CCN4[C@H](CNS4(=O)=O)C3)CC2)cc1 ZINC001677005855 1069966811 /nfs/dbraw/zinc/96/68/11/1069966811.db2.gz NGRHTPYVRRUAKS-GOSISDBHSA-N 0 1 452.581 -0.249 20 10 JBCDMN COc1ccc(N2CCN(CCCNC(=O)N3CCN4[C@@H](CNS4(=O)=O)C3)CC2)cc1 ZINC001677005856 1069966797 /nfs/dbraw/zinc/96/67/97/1069966797.db2.gz NGRHTPYVRRUAKS-SFHVURJKSA-N 0 1 452.581 -0.249 20 10 JBCDMN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NCCN3CC[C@H](O)C3)CC2)cc1 ZINC001682525578 1069980296 /nfs/dbraw/zinc/98/02/96/1069980296.db2.gz CYLLDPJCSQHMCJ-SFHVURJKSA-N 0 1 455.581 -0.487 20 10 JBCDMN CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)NCc1ccc(N3CCN(C)CC3)cc1)C2 ZINC001687441357 1068328001 /nfs/dbraw/zinc/32/80/01/1068328001.db2.gz KFAZSBTVJGAWMO-UHFFFAOYSA-N 0 1 456.551 -0.390 20 10 JBCDMN