smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)N=C(O)NCC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000001030284 194005856 /nfs/dbraw/zinc/00/58/56/194005856.db2.gz FMEDEMQOSFQPTG-UHFFFAOYSA-N 0 2 451.570 2.288 50 30 JEEALN COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1 ZINC000004162573 194381629 /nfs/dbraw/zinc/38/16/29/194381629.db2.gz NLIBXBYVZQYWFF-UHFFFAOYSA-N 0 2 456.458 2.452 50 30 JEEALN O=C1NC(=O)C(=NNc2c(Br)cc(Br)cc2Br)C(=O)N1 ZINC000001434038 553971534 /nfs/dbraw/zinc/97/15/34/553971534.db2.gz XZGBAXCWNSNVFO-UHFFFAOYSA-N 0 2 468.887 2.108 50 30 JEEALN CCOC(=O)Cn1cnc(/N=C2\S[C@@H](CC(=O)OC)C(=O)N2c2ccccc2)c1C(=O)OCC ZINC000008695020 569593546 /nfs/dbraw/zinc/59/35/46/569593546.db2.gz LBRXMZUFVSXHFM-QEMJGJMLSA-N 0 2 488.522 2.322 50 30 JEEALN COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1OC ZINC000102560525 130209080 /nfs/dbraw/zinc/20/90/80/130209080.db2.gz ZKGOTAYPRYZNQW-NHFXJNLRSA-N 0 2 472.450 2.043 50 30 JEEALN COc1ccc2c(c1)[nH]c1c2nc([O-])n(/N=C/c2ccc(OC)c(C[NH+]3CCOCC3)c2)c1=O ZINC000013777443 555617088 /nfs/dbraw/zinc/61/70/88/555617088.db2.gz DEBQAUAVNWPEBI-DHRITJCHSA-N 0 2 463.494 2.315 50 30 JEEALN C=CCCOc1cccc(-c2nnc(CCC(=O)N3CCN(C(=O)OCC)CC3)c(=O)[nH]2)c1 ZINC000034765867 569658428 /nfs/dbraw/zinc/65/84/28/569658428.db2.gz BTUAYTYRGULSHJ-UHFFFAOYSA-N 0 2 455.515 2.432 50 30 JEEALN CCOc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)ccc1O ZINC000102890195 130371614 /nfs/dbraw/zinc/37/16/14/130371614.db2.gz YVRZAGBVNCZWMH-NHFXJNLRSA-N 0 2 472.450 2.130 50 30 JEEALN Cc1c(NN=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000252590893 570084013 /nfs/dbraw/zinc/08/40/13/570084013.db2.gz AWUNHAUGPCTKTF-UHFFFAOYSA-N 0 2 497.309 2.298 50 30 JEEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccc4c(c3)n(C)c(=O)n4C)NC2=O)cc1 ZINC000016115172 525090478 /nfs/dbraw/zinc/09/04/78/525090478.db2.gz AZRLRYKEJGGPMB-KCDOPAPYSA-N 0 2 450.524 2.136 50 30 JEEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc4c(c3)n(C)c(=O)n4C)NC2=O)cc1 ZINC000016115172 525090490 /nfs/dbraw/zinc/09/04/90/525090490.db2.gz AZRLRYKEJGGPMB-KCDOPAPYSA-N 0 2 450.524 2.136 50 30 JEEALN Cc1ccc(N2C(=O)NC(=O)C(C=Nn3cnc4sc5c(c4c3=O)CCCC5)C2=O)cc1C ZINC000015722815 525897301 /nfs/dbraw/zinc/89/73/01/525897301.db2.gz CKXRUCBUWULWHL-KIBLKLHPSA-N 0 2 463.519 2.381 50 30 JEEALN COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NN=C1C(=O)NC(=O)NC1=O ZINC000013145581 555342882 /nfs/dbraw/zinc/34/28/82/555342882.db2.gz ZCYOZXJDXMUNPS-UHFFFAOYSA-N 0 2 478.248 2.166 50 30 JEEALN O=[N+]([O-])c1cccc(C=NN=c2nc(NCc3ccccc3)[nH]c(N3CCOCC3)n2)c1O ZINC000013548917 555490778 /nfs/dbraw/zinc/49/07/78/555490778.db2.gz SFTBQTIUODSOKR-OEAKJJBVSA-N 0 2 450.459 2.380 50 30 JEEALN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(O)c1 ZINC000020309516 555766933 /nfs/dbraw/zinc/76/69/33/555766933.db2.gz NVFWDWTVBQUANE-OAQYLSRUSA-N 0 2 456.470 2.450 50 30 JEEALN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)c(O)c1 ZINC000020309564 555767066 /nfs/dbraw/zinc/76/70/66/555767066.db2.gz CBAKYWJPKWDETO-OAQYLSRUSA-N 0 2 456.470 2.450 50 30 JEEALN CC[NH+](CC)c1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000016741026 520912193 /nfs/dbraw/zinc/91/21/93/520912193.db2.gz IPVLSJAUJHLJEC-XDLCVMBESA-N 0 2 453.586 2.389 50 30 JEEALN Cc1ccc(S(=O)(=O)N=C(O)NCCCCNC(O)=NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000008670599 525483570 /nfs/dbraw/zinc/48/35/70/525483570.db2.gz PCQDMGJJWKWHBJ-UHFFFAOYSA-N 0 2 482.584 2.168 50 30 JEEALN CCOc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)ccc1O ZINC000102890194 535688715 /nfs/dbraw/zinc/68/87/15/535688715.db2.gz YVRZAGBVNCZWMH-YDJIHCHBSA-N 0 2 472.450 2.130 50 30 JEEALN Oc1c(Br)cc(Cl)cc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1 ZINC000252630112 570089284 /nfs/dbraw/zinc/08/92/84/570089284.db2.gz UUVKUUYGIMMULQ-UHFFFAOYSA-N 0 2 498.769 2.112 50 30 JEEALN Oc1c(Br)cc(Cl)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000252630112 570089285 /nfs/dbraw/zinc/08/92/85/570089285.db2.gz UUVKUUYGIMMULQ-UHFFFAOYSA-N 0 2 498.769 2.112 50 30 JEEALN Oc1c(Cl)cc(Br)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000009296497 526324366 /nfs/dbraw/zinc/32/43/66/526324366.db2.gz ODGHTGOKQHCSLM-SRZZPIQSSA-N 0 2 498.769 2.112 50 30 JEEALN Oc1c(Cl)cc(Br)cc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1 ZINC000009296497 526324372 /nfs/dbraw/zinc/32/43/72/526324372.db2.gz ODGHTGOKQHCSLM-SRZZPIQSSA-N 0 2 498.769 2.112 50 30 JEEALN COc1cccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=O)c2C#N)c1 ZINC000002995601 554421358 /nfs/dbraw/zinc/42/13/58/554421358.db2.gz MFBIUOFKXQKEGQ-UHFFFAOYSA-N 0 2 471.520 2.108 50 30 JEEALN Oc1c(Cl)cc(Cl)cc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1 ZINC000008872347 554768544 /nfs/dbraw/zinc/76/85/44/554768544.db2.gz HZDXPLKENUHGFN-SRZZPIQSSA-N 0 2 454.318 2.003 50 30 JEEALN Oc1c(Cl)cc(Cl)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000008872347 554768547 /nfs/dbraw/zinc/76/85/47/554768547.db2.gz HZDXPLKENUHGFN-SRZZPIQSSA-N 0 2 454.318 2.003 50 30 JEEALN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020309489 555766501 /nfs/dbraw/zinc/76/65/01/555766501.db2.gz HTDQVXQDVFWYLP-JOCHJYFZSA-N 0 2 468.506 2.320 50 30 JEEALN COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3O)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020309486 555766518 /nfs/dbraw/zinc/76/65/18/555766518.db2.gz HTDQVXQDVFWYLP-QFIPXVFZSA-N 0 2 468.506 2.320 50 30 JEEALN CC[NH+](CC)c1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000016741024 520912370 /nfs/dbraw/zinc/91/23/70/520912370.db2.gz IPVLSJAUJHLJEC-WIWAJNDWSA-N 0 2 453.586 2.389 50 30 JEEALN CCOC(=O)Cn1cnc(/N=C2\S[C@H](CC(=O)OC)C(=O)N2c2ccccc2)c1C(=O)OCC ZINC000008695021 569593532 /nfs/dbraw/zinc/59/35/32/569593532.db2.gz LBRXMZUFVSXHFM-WPCLWYOGSA-N 0 2 488.522 2.322 50 30 JEEALN CC(=O)Nc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3O)S2)cc1 ZINC000096576574 569741558 /nfs/dbraw/zinc/74/15/58/569741558.db2.gz KLUQIPJGEVOUGL-SXGWCWSVSA-N 0 2 462.465 2.208 50 30 JEEALN Oc1c(Br)cc(Cl)cc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1 ZINC000008386302 554569141 /nfs/dbraw/zinc/56/91/41/554569141.db2.gz UUVKUUYGIMMULQ-SRZZPIQSSA-N 0 2 498.769 2.112 50 30 JEEALN Oc1c(Br)cc(Cl)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000008386302 554569143 /nfs/dbraw/zinc/56/91/43/554569143.db2.gz UUVKUUYGIMMULQ-SRZZPIQSSA-N 0 2 498.769 2.112 50 30 JEEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C3\C(=O)Nc4ccccc43)NC2=O)cc1 ZINC000008768982 554669647 /nfs/dbraw/zinc/66/96/47/554669647.db2.gz BYHLJEMXSMKTBQ-MRXNPFEDSA-N 0 2 465.491 2.136 50 30 JEEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3\C(=O)Nc4ccccc43)NC2=O)cc1 ZINC000008768982 554669650 /nfs/dbraw/zinc/66/96/50/554669650.db2.gz BYHLJEMXSMKTBQ-MRXNPFEDSA-N 0 2 465.491 2.136 50 30 JEEALN O=C1NC(=S)NC(=O)C1=NNc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl ZINC000009283094 555053670 /nfs/dbraw/zinc/05/36/70/555053670.db2.gz NNIHFQYXTMYODO-UHFFFAOYSA-N 0 2 472.335 2.093 50 30 JEEALN C#CCNC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c1 ZINC000018417340 556321146 /nfs/dbraw/zinc/32/11/46/556321146.db2.gz QRAMDISTMHWSOU-UHFFFAOYSA-N 0 2 496.925 2.073 50 30 JEEALN C=CCSc1nc(O)c(C(c2ccncc2)C2C(=O)N=C(SCC=C)NC2=O)c(=O)[nH]1 ZINC000012343936 519079768 /nfs/dbraw/zinc/07/97/68/519079768.db2.gz XLXQWQVYBCOWKF-UHFFFAOYSA-N 0 2 457.537 2.396 50 30 JEEALN CC[NH+](CC)c1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000011907331 520912397 /nfs/dbraw/zinc/91/23/97/520912397.db2.gz IPVLSJAUJHLJEC-DKYWCIHHSA-N 0 2 453.586 2.389 50 30 JEEALN CC[NH+](CC)c1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000016741025 520913174 /nfs/dbraw/zinc/91/31/74/520913174.db2.gz IPVLSJAUJHLJEC-ZVDNPCSMSA-N 0 2 453.586 2.389 50 30 JEEALN Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(NN=C3C(=O)NC(=O)NC3=O)c2)cc1Cl ZINC000009283096 555053632 /nfs/dbraw/zinc/05/36/32/555053632.db2.gz LUEXDQCIRPBZOM-UHFFFAOYSA-N 0 2 470.294 2.237 50 30 JEEALN COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1OC ZINC000102560519 130209002 /nfs/dbraw/zinc/20/90/02/130209002.db2.gz ZKGOTAYPRYZNQW-YDJIHCHBSA-N 0 2 472.450 2.043 50 30 JEEALN O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCCC3)ccc1-2)N1CCCC1 ZINC000000879510 553815645 /nfs/dbraw/zinc/81/56/45/553815645.db2.gz MTCZXZQNRRRNDB-UHFFFAOYSA-N 0 2 461.565 2.463 50 30 JEEALN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)c(O)c1 ZINC000020309566 555767116 /nfs/dbraw/zinc/76/71/16/555767116.db2.gz CBAKYWJPKWDETO-NRFANRHFSA-N 0 2 456.470 2.450 50 30 JEEALN CC[C@@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000020573038 555824445 /nfs/dbraw/zinc/82/44/45/555824445.db2.gz OCKJTCXSAFANAA-GOSISDBHSA-N 0 2 499.574 2.474 50 30 JEEALN C=CCc1c(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)[nH]c1=O ZINC000018324704 556319615 /nfs/dbraw/zinc/31/96/15/556319615.db2.gz DKTOJHBUEYXBNS-UHFFFAOYSA-N 0 2 486.579 2.437 50 30 JEEALN CC[C@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000020573040 555824491 /nfs/dbraw/zinc/82/44/91/555824491.db2.gz OCKJTCXSAFANAA-SFHVURJKSA-N 0 2 499.574 2.474 50 30 JEEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccc4c(c3)n(C)c(=O)n4C)NC2=O)cc1 ZINC000016115174 525092414 /nfs/dbraw/zinc/09/24/14/525092414.db2.gz AZRLRYKEJGGPMB-BYWZACNXSA-N 0 2 450.524 2.136 50 30 JEEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc4c(c3)n(C)c(=O)n4C)NC2=O)cc1 ZINC000016115174 525092423 /nfs/dbraw/zinc/09/24/23/525092423.db2.gz AZRLRYKEJGGPMB-BYWZACNXSA-N 0 2 450.524 2.136 50 30 JEEALN NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)C(=NNc2ccc(I)cc2)C1=O ZINC000013573797 555512045 /nfs/dbraw/zinc/51/20/45/555512045.db2.gz GAZUQYLJGWPKQI-ZHZULCJRSA-N 0 2 494.274 2.457 50 30 JEEALN CC(C)(C)NC(=O)CCN(/N=C/c1cc([N+](=O)[O-])ccc1O)C1=NS(=O)(=O)c2ccccc21 ZINC000027572683 556299152 /nfs/dbraw/zinc/29/91/52/556299152.db2.gz VSHQVWOJRLBARH-LPYMAVHISA-N 0 2 473.511 2.390 50 30 JEEALN CC1=CC(=O)/C(=C/NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)O1 ZINC000005345227 554488648 /nfs/dbraw/zinc/48/86/48/554488648.db2.gz PQTYMEQOKWVEKY-LCYFTJDESA-N 0 2 450.523 2.144 50 30 JEEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C3\C(=O)Nc4ccccc43)NC2=O)cc1 ZINC000008768985 554669652 /nfs/dbraw/zinc/66/96/52/554669652.db2.gz BYHLJEMXSMKTBQ-INIZCTEOSA-N 0 2 465.491 2.136 50 30 JEEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3\C(=O)Nc4ccccc43)NC2=O)cc1 ZINC000008768985 554669655 /nfs/dbraw/zinc/66/96/55/554669655.db2.gz BYHLJEMXSMKTBQ-INIZCTEOSA-N 0 2 465.491 2.136 50 30 JEEALN C=CCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000021712960 518929598 /nfs/dbraw/zinc/92/95/98/518929598.db2.gz RQAWXSVAXNJFSC-LJQANCHMSA-N 0 2 473.551 2.411 50 30 JEEALN C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000021712963 518919991 /nfs/dbraw/zinc/91/99/91/518919991.db2.gz RQAWXSVAXNJFSC-IBGZPJMESA-N 0 2 473.551 2.411 50 30 JEEALN Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC[NH+]2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1 ZINC000019834521 555506251 /nfs/dbraw/zinc/50/62/51/555506251.db2.gz PXTADQUMLBHANW-UHFFFAOYSA-N 0 2 486.520 2.208 50 30 JEEALN Cc1ccc(S(=O)([O-])=NC(=O)NCCC[NH+]2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1 ZINC000019834521 555506254 /nfs/dbraw/zinc/50/62/54/555506254.db2.gz PXTADQUMLBHANW-UHFFFAOYSA-N 0 2 486.520 2.208 50 30 JEEALN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(O)c1 ZINC000020309519 555767022 /nfs/dbraw/zinc/76/70/22/555767022.db2.gz NVFWDWTVBQUANE-NRFANRHFSA-N 0 2 456.470 2.450 50 30 JEEALN Cc1c(NN=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000101449824 569797710 /nfs/dbraw/zinc/79/77/10/569797710.db2.gz AWUNHAUGPCTKTF-UQQQWYQISA-N 0 2 497.309 2.298 50 30 JEEALN