smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1ccc(N=N[C@@H]2C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000100105154 563982353 /nfs/dbraw/zinc/98/23/53/563982353.db2.gz DJNOIDGQRCWGSS-SGRLSNSRSA-N 0 2 335.367 3.520 50 10 EHCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C1=Nc2cccc3cccc1c23 ZINC000685944650 1016430544 /nfs/dbraw/zinc/43/05/44/1016430544.db2.gz LJSULWJZVHUWFX-ZZEZOPTASA-N 0 2 325.371 3.613 50 10 EHCALN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1cc(Cl)ccc1O ZINC000101125050 564019230 /nfs/dbraw/zinc/01/92/30/564019230.db2.gz WRDIPJAUOPNSQT-NTEUORMPSA-N 0 2 345.761 3.903 50 10 EHCALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc(Cl)ccc1O ZINC000101125050 564019231 /nfs/dbraw/zinc/01/92/31/564019231.db2.gz WRDIPJAUOPNSQT-NTEUORMPSA-N 0 2 345.761 3.903 50 10 EHCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CC=Cc1ccco1 ZINC000017028999 564116230 /nfs/dbraw/zinc/11/62/30/564116230.db2.gz BMCNYFPWHQGLFV-NTOUICHMSA-N 0 2 342.738 3.996 50 10 EHCALN O=C(NCc1ccc(N2CCCC2)cc1)c1cc(F)c(O)c(Cl)c1 ZINC000194402575 564120518 /nfs/dbraw/zinc/12/05/18/564120518.db2.gz HIQSXPJKRZJCPF-UHFFFAOYSA-N 0 2 348.805 3.715 50 10 EHCALN O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cc(Cl)ccc1Cl ZINC000035325377 202297109 /nfs/dbraw/zinc/29/71/09/202297109.db2.gz IVQDGZFIVWAXET-UHFFFAOYSA-N 0 2 341.150 3.537 50 10 EHCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1 ZINC000021670043 212238990 /nfs/dbraw/zinc/23/89/90/212238990.db2.gz KTXKUPYWXHVWAW-PTNGSMBKSA-N 0 2 336.347 3.510 50 10 EHCALN O=[N+]([O-])c1ccc(O)c(CNc2c(F)c(F)c(F)c(F)c2F)c1 ZINC000013801222 563724131 /nfs/dbraw/zinc/72/41/31/563724131.db2.gz MIMNQEYCYALWQT-UHFFFAOYSA-N 0 2 334.200 3.608 50 10 EHCALN Nc1[nH]n2c(nc(-c3ccccc3)cc2=O)c1N=Nc1ccccc1 ZINC000334159061 564148917 /nfs/dbraw/zinc/14/89/17/564148917.db2.gz TZDDCTOECRUVJJ-UHFFFAOYSA-N 0 2 330.351 3.687 50 10 EHCALN O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cccc(Cl)c1Cl ZINC000035325381 202297948 /nfs/dbraw/zinc/29/79/48/202297948.db2.gz MZZVPHWESXKIEE-UHFFFAOYSA-N 0 2 341.150 3.537 50 10 EHCALN CC1=NN(c2ccc(C)cc2)C(=O)C1C=Nc1ccccc1[N+](=O)[O-] ZINC000100041051 563981347 /nfs/dbraw/zinc/98/13/47/563981347.db2.gz SKRVHHBRXLVTIY-RVDMUPIBSA-N 0 2 336.351 3.622 50 10 EHCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(Cl)s1 ZINC000039369572 132396952 /nfs/dbraw/zinc/39/69/52/132396952.db2.gz IWGVVLHIVJHQCE-DHZHZOJOSA-N 0 2 332.768 3.908 50 10 EHCALN O=S(=O)(Nc1cccc2ccccc21)c1cccc2nsnc21 ZINC000000315177 563990996 /nfs/dbraw/zinc/99/09/96/563990996.db2.gz CNMSOKMWXXBHFA-UHFFFAOYSA-N 0 2 341.417 3.645 50 10 EHCALN CC(=O)Nc1ccc(N=N[C@@H]2C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000252599464 564121149 /nfs/dbraw/zinc/12/11/49/564121149.db2.gz DJNOIDGQRCWGSS-QGZVFWFLSA-N 0 2 335.367 3.520 50 10 EHCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc4ccccc4[nH]3)C2=O)cc1 ZINC000034209892 132387812 /nfs/dbraw/zinc/38/78/12/132387812.db2.gz OKVLARLGMKELSE-WJDWOHSUSA-N 0 2 345.358 3.983 50 10 EHCALN CC[C@H](C)c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000014255822 563756361 /nfs/dbraw/zinc/75/63/61/563756361.db2.gz NWPITUXQTFMUCW-NSHDSACASA-N 0 2 331.397 3.537 50 10 EHCALN Cc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)s1 ZINC000017029217 563829513 /nfs/dbraw/zinc/82/95/13/563829513.db2.gz RFGJUMMSYFUJKE-UKTHLTGXSA-N 0 2 326.377 3.872 50 10 EHCALN Nc1[nH]n2c(nc(-c3ccccc3)cc2=O)c1N=Nc1ccccc1F ZINC000334159094 564148919 /nfs/dbraw/zinc/14/89/19/564148919.db2.gz GOIHDGWFDBYIHD-UHFFFAOYSA-N 0 2 348.341 3.826 50 10 EHCALN COc1ccc(OC)c(N=N[C@@H]2C(C)=NN(c3ccccc3)C2=O)c1 ZINC000102148372 204033344 /nfs/dbraw/zinc/03/33/44/204033344.db2.gz BVAXHYVDBBAHQS-NHKNDPDJSA-N 0 2 338.367 3.579 50 10 EHCALN CC(=Nc1ccccn1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000100422949 563982609 /nfs/dbraw/zinc/98/26/09/563982609.db2.gz QCZBDTDZAFQIMA-WJDWOHSUSA-N 0 2 349.419 3.800 50 10 EHCALN Cc1ccc(N2C(=O)NC(=O)C(=CC=CNc3ccccc3)C2=O)cc1 ZINC000006897974 564100972 /nfs/dbraw/zinc/10/09/72/564100972.db2.gz QFEHYTVKEKLZAN-DSIZIARHSA-N 0 2 347.374 3.970 50 10 EHCALN Cc1cccc(N2C(=O)NC(=O)C(=CC=CNc3ccccc3)C2=O)c1 ZINC000006898279 564100966 /nfs/dbraw/zinc/10/09/66/564100966.db2.gz YQPYPPCSHBFUPP-JOOVPGNMSA-N 0 2 347.374 3.970 50 10 EHCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)c1 ZINC000000448957 563318493 /nfs/dbraw/zinc/31/84/93/563318493.db2.gz PCXJQWHDXBGRHP-FWPHUCDGSA-N 0 2 336.347 3.959 50 10 EHCALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1ccc(C)cc1[N+](=O)[O-] ZINC000100044350 563981398 /nfs/dbraw/zinc/98/13/98/563981398.db2.gz VVSTXMNVZVDBHH-RVDMUPIBSA-N 0 2 336.351 3.622 50 10 EHCALN Nc1[nH]n2c(nc(-c3ccccc3)cc2=O)c1N=Nc1ccccc1 ZINC000103674464 204084561 /nfs/dbraw/zinc/08/45/61/204084561.db2.gz TZDDCTOECRUVJJ-QURGRASLSA-N 0 2 330.351 3.687 50 10 EHCALN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1cc(Cl)ccc1O ZINC000017130547 564116520 /nfs/dbraw/zinc/11/65/20/564116520.db2.gz WRDIPJAUOPNSQT-ZROIWOOFSA-N 0 2 345.761 3.903 50 10 EHCALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc(Cl)ccc1O ZINC000017130547 564116521 /nfs/dbraw/zinc/11/65/21/564116521.db2.gz WRDIPJAUOPNSQT-ZROIWOOFSA-N 0 2 345.761 3.903 50 10 EHCALN CCOC(=O)c1ccccc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000100821565 564016874 /nfs/dbraw/zinc/01/68/74/564016874.db2.gz RSPGGRDGIPGHLT-GHRIWEEISA-N 0 2 349.390 3.582 50 10 EHCALN Cc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)cc1C ZINC000000450971 563320026 /nfs/dbraw/zinc/32/00/26/563320026.db2.gz ZRUZNXPVKAJDBM-FWPHUCDGSA-N 0 2 336.347 3.959 50 10 EHCALN CC(Nc1cccnc1)=C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000100422666 219098859 /nfs/dbraw/zinc/09/88/59/219098859.db2.gz STLHMXWJXHPOLK-WJDWOHSUSA-N 0 2 349.419 3.800 50 10 EHCALN CC(=Nc1cccnc1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000100422666 219098862 /nfs/dbraw/zinc/09/88/62/219098862.db2.gz STLHMXWJXHPOLK-WJDWOHSUSA-N 0 2 349.419 3.800 50 10 EHCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CC=Cc1ccco1 ZINC000015659246 564070265 /nfs/dbraw/zinc/07/02/65/564070265.db2.gz SRULBCQLTDESEP-NQDFZQDQSA-N 0 2 342.738 3.996 50 10 EHCALN Nc1[nH]n2c(nc3c(c2=O)CCCC3)c1N=Nc1cccc(Cl)c1 ZINC000334159076 564148896 /nfs/dbraw/zinc/14/88/96/564148896.db2.gz PGHYUTLTNRIKFS-UHFFFAOYSA-N 0 2 342.790 3.552 50 10 EHCALN CC[C@@H](C)c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000014255821 563755968 /nfs/dbraw/zinc/75/59/68/563755968.db2.gz NWPITUXQTFMUCW-LLVKDONJSA-N 0 2 331.397 3.537 50 10 EHCALN Cc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)o1 ZINC000001834379 564088808 /nfs/dbraw/zinc/08/88/08/564088808.db2.gz OULBZXOVSXVVQR-JYRVWZFOSA-N 0 2 330.727 3.748 50 10 EHCALN CC1=NN(c2ccc(F)cc2)C(=O)C1C=Nc1ccc(Cl)cn1 ZINC000015930695 563800122 /nfs/dbraw/zinc/80/01/22/563800122.db2.gz XLQBFYGUFASCNG-ZROIWOOFSA-N 0 2 330.750 3.593 50 10 EHCALN Cc1c(Cl)c(O)c(Cl)cc1NS(=O)(=O)c1ccccc1 ZINC000000084073 563974835 /nfs/dbraw/zinc/97/48/35/563974835.db2.gz CTEGHEYASQRVMN-UHFFFAOYSA-N 0 2 332.208 3.808 50 10 EHCALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccs1 ZINC000000228770 563996630 /nfs/dbraw/zinc/99/66/30/563996630.db2.gz GMHAQSRSMYJKPB-JXMROGBWSA-N 0 2 339.203 3.516 50 10 EHCALN O=S(=O)(Nc1nc(-c2ccc(F)cc2)cs1)c1cccs1 ZINC000002662924 564152054 /nfs/dbraw/zinc/15/20/54/564152054.db2.gz VGJKNTIPNFCZRD-UHFFFAOYSA-N 0 2 340.426 3.812 50 10 EHCALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1cccc2cccnc21 ZINC000100148681 219092199 /nfs/dbraw/zinc/09/21/99/219092199.db2.gz YCKJSBRWSBGEJP-GHRIWEEISA-N 0 2 328.375 3.953 50 10 EHCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CC=CNc1ccccc1 ZINC000008974095 211023688 /nfs/dbraw/zinc/02/36/88/211023688.db2.gz PWHCUBSAHHFKLU-GLKBESIRSA-N 0 2 333.347 3.662 50 10 EHCALN CC(=O)Nc1ccc(N=N[C@H]2C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000252599463 564121140 /nfs/dbraw/zinc/12/11/40/564121140.db2.gz DJNOIDGQRCWGSS-KRWDZBQOSA-N 0 2 335.367 3.520 50 10 EHCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000021670093 212238662 /nfs/dbraw/zinc/23/86/62/212238662.db2.gz UGHYDYJIWDHSBQ-ATVHPVEESA-N 0 2 349.390 3.568 50 10 EHCALN COc1ccccc1N1C(=O)NC(=O)C(=CC=Cc2ccccc2)C1=O ZINC000008972011 211023825 /nfs/dbraw/zinc/02/38/25/211023825.db2.gz QPXDYLZDZWFMHL-XGQUATGFSA-N 0 2 348.358 3.758 50 10 EHCALN CC1=NN(c2ccc(C)cc2)C(=O)C1C=Nc1ccc(Cl)cn1 ZINC000095481263 564141571 /nfs/dbraw/zinc/14/15/71/564141571.db2.gz MIKKEJRZYOZEPX-XNTDXEJSSA-N 0 2 326.787 3.762 50 10 EHCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1c[nH]c2ccccc12 ZINC000009058715 564168720 /nfs/dbraw/zinc/16/87/20/564168720.db2.gz JUROALIXSCBFKT-DHDCSXOGSA-N 0 2 349.321 3.814 50 10 EHCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(O)cc3)C2=O)c1 ZINC000038188783 132396702 /nfs/dbraw/zinc/39/67/02/132396702.db2.gz GQTFFEZMTJLLSK-YBEGLDIGSA-N 0 2 336.347 3.516 50 10 EHCALN COc1ccc(N=N[C@@H]2C(C)=NN(c3ccccc3)C2=O)c(OC)c1 ZINC000100402680 219098546 /nfs/dbraw/zinc/09/85/46/219098546.db2.gz BDPUFQZQVPHSCM-NHKNDPDJSA-N 0 2 338.367 3.579 50 10 EHCALN O=C(NCc1cc([N+](=O)[O-])ccc1O)c1ccc(Cl)cc1Cl ZINC000035325372 213021568 /nfs/dbraw/zinc/02/15/68/213021568.db2.gz ACQSZZCUSKXVAI-UHFFFAOYSA-N 0 2 341.150 3.537 50 10 EHCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=CC=Cc3ccccc3)C2=O)c1 ZINC000014011124 563735295 /nfs/dbraw/zinc/73/52/95/563735295.db2.gz PUSHQZYSDYSDSI-CVCOPPNTSA-N 0 2 346.386 3.526 50 10 EHCALN O=C1NC(=O)N(c2cccc3ccccc32)C(=O)C1=Cc1ccco1 ZINC000008971727 211023614 /nfs/dbraw/zinc/02/36/14/211023614.db2.gz OYEWLNGOGRNHKM-PTNGSMBKSA-N 0 2 332.315 3.940 50 10 EHCALN Cc1ccc(N=Nc2c(N)[nH]n3c2nc(-c2ccccc2)cc3=O)cc1 ZINC000095544155 563977586 /nfs/dbraw/zinc/97/75/86/563977586.db2.gz YWOULBHTULZKNF-GHVJWSGMSA-N 0 2 344.378 3.996 50 10 EHCALN COc1ccc(N=N[C@H]2C(C)=NN(c3ccccc3)C2=O)c(OC)c1 ZINC000100402687 219098558 /nfs/dbraw/zinc/09/85/58/219098558.db2.gz BDPUFQZQVPHSCM-NRTINQSCSA-N 0 2 338.367 3.579 50 10 EHCALN Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000000361251 564074984 /nfs/dbraw/zinc/07/49/84/564074984.db2.gz LKXDNKFSHKMSPO-UHFFFAOYSA-N 0 2 332.208 3.808 50 10 EHCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1cccc(Cl)c1 ZINC000003209688 564155944 /nfs/dbraw/zinc/15/59/44/564155944.db2.gz AKAGEPANZPZATL-GXDHUFHOSA-N 0 2 326.739 3.847 50 10 EHCALN Nc1[nH]n2c(nc3c(c2=O)CCCC3)c1N=Nc1cccc(Cl)c1 ZINC000004649610 210237184 /nfs/dbraw/zinc/23/71/84/210237184.db2.gz PGHYUTLTNRIKFS-QZQOTICOSA-N 0 2 342.790 3.552 50 10 EHCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1c[nH]c2ccccc12 ZINC000008995498 211030405 /nfs/dbraw/zinc/03/04/05/211030405.db2.gz BTXWOQBYISISBP-LCYFTJDESA-N 0 2 349.321 3.814 50 10 EHCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1c[nH]c2ccccc12 ZINC000002276185 563428442 /nfs/dbraw/zinc/42/84/42/563428442.db2.gz JUROALIXSCBFKT-OQLLNIDSSA-N 0 2 349.321 3.814 50 10 EHCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cccs2)C1=O ZINC000008742593 563638813 /nfs/dbraw/zinc/63/88/13/563638813.db2.gz MFWLOWFQJKSELK-JLHYYAGUSA-N 0 2 326.377 3.817 50 10 EHCALN Nc1[nH]n2c(nc3c(c2=O)CCCC3)c1N=Nc1ccc(Cl)cc1 ZINC000334159063 564148914 /nfs/dbraw/zinc/14/89/14/564148914.db2.gz VGCMKPYOWZXKRE-UHFFFAOYSA-N 0 2 342.790 3.552 50 10 EHCALN CCN1C(=O)/C(=C\c2cc(Cl)c(O)c(Cl)c2)SC1=S ZINC000004859756 210304875 /nfs/dbraw/zinc/30/48/75/210304875.db2.gz KSQICSADHFQXGX-WEVVVXLNSA-N 0 2 334.249 3.920 50 10 EHCALN O=S(=O)(Nc1nc(-c2ccccc2)cs1)c1ccc(F)cc1 ZINC000000565111 564023358 /nfs/dbraw/zinc/02/33/58/564023358.db2.gz LXBFWMOXEHRLKL-UHFFFAOYSA-N 0 2 334.397 3.750 50 10 EHCALN Cn1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000002181582 564120664 /nfs/dbraw/zinc/12/06/64/564120664.db2.gz IVMNCXYYMGVUKG-LFIBNONCSA-N 0 2 345.358 3.685 50 10 biogenic EHCALN O=C1NC(=S)S/C1=C/c1c(Cl)cc(Cl)c(O)c1Cl ZINC000001093065 563374233 /nfs/dbraw/zinc/37/42/33/563374233.db2.gz OYOHBBCZTILPIW-LZCJLJQNSA-N 0 2 340.640 3.841 50 10 EHCALN Cc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(C)C)cc2)C1=O ZINC000002909641 563463114 /nfs/dbraw/zinc/46/31/14/563463114.db2.gz XITNSXOGLHXIML-LDADJPATSA-N 0 2 348.402 3.785 50 10 EHCALN Cc1cc(C)c(NC(=O)NCc2cc([N+](=O)[O-])ccc2O)c(C)c1 ZINC000043150708 563854683 /nfs/dbraw/zinc/85/46/83/563854683.db2.gz PASHTVKJZZTRNZ-UHFFFAOYSA-N 0 2 329.356 3.547 50 10 EHCALN CC[C@@H](C)c1ccccc1NS(=O)(=O)c1cccc2nonc21 ZINC000014256351 563756423 /nfs/dbraw/zinc/75/64/23/563756423.db2.gz YVYMOHLZVNNXKC-LLVKDONJSA-N 0 2 331.397 3.537 50 10 EHCALN O=C1NC(=S)S/C1=C\c1c(Cl)cc(Cl)c(O)c1Cl ZINC000015224350 563780412 /nfs/dbraw/zinc/78/04/12/563780412.db2.gz OYOHBBCZTILPIW-BHQIHCQQSA-N 0 2 340.640 3.841 50 10 EHCALN Cc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)o1 ZINC000033345272 563974713 /nfs/dbraw/zinc/97/47/13/563974713.db2.gz OULBZXOVSXVVQR-MDWZMJQESA-N 0 2 330.727 3.748 50 10 EHCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1ccc(Cl)cc1 ZINC000009046190 564168656 /nfs/dbraw/zinc/16/86/56/564168656.db2.gz QJQDAGSWOQCYLX-XFXZXTDPSA-N 0 2 344.729 3.986 50 10 EHCALN O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cc(Cl)sc1Cl ZINC000035286721 213018729 /nfs/dbraw/zinc/01/87/29/213018729.db2.gz KWQOHHPLHWNIHN-UHFFFAOYSA-N 0 2 347.179 3.599 50 10 EHCALN CCOC(=O)c1ccccc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000005024173 210365572 /nfs/dbraw/zinc/36/55/72/210365572.db2.gz RSPGGRDGIPGHLT-LGMDPLHJSA-N 0 2 349.390 3.582 50 10 EHCALN COc1ccccc1C=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000023549747 563866906 /nfs/dbraw/zinc/86/69/06/563866906.db2.gz ZMTNTLOFUPYDEK-PTNGSMBKSA-N 0 2 336.347 3.510 50 10 EHCALN O=S(=O)(Nc1nc(-c2ccc(F)cc2)cs1)c1ccccc1 ZINC000004644972 210237048 /nfs/dbraw/zinc/23/70/48/210237048.db2.gz VYIGGXADXOLNAD-UHFFFAOYSA-N 0 2 334.397 3.750 50 10 EHCALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)C1=Cc1c[nH]c2ccccc12 ZINC000004170679 564160976 /nfs/dbraw/zinc/16/09/76/564160976.db2.gz WIYPPKPLHLWCFV-OVCLIPMQSA-N 0 2 349.321 3.814 50 10 EHCALN O=S(=O)(Nc1nc2c(s1)CCc1ccccc1-2)c1cccs1 ZINC000057689209 564155489 /nfs/dbraw/zinc/15/54/89/564155489.db2.gz UVMHYILQLRRPNY-UHFFFAOYSA-N 0 2 348.474 3.771 50 10 EHCALN Nc1[nH]n2c(nc3c(c2=O)CCCC3)c1N=Nc1ccc(Cl)cc1 ZINC000103674929 219319896 /nfs/dbraw/zinc/31/98/96/219319896.db2.gz VGCMKPYOWZXKRE-QZQOTICOSA-N 0 2 342.790 3.552 50 10 EHCALN O=c1oc2c(cc(Cl)c([O-])c2CNc2cccc[nH+]2)c2c1CCC2 ZINC000020591322 212149741 /nfs/dbraw/zinc/14/97/41/212149741.db2.gz DZMSCOKLBCQRTR-UHFFFAOYSA-N 0 2 342.782 3.648 50 10 EHCALN Cc1ccc(N=Nc2c(N)[nH]n3c2nc(-c2ccccc2)cc3=O)cc1 ZINC000334159090 564148930 /nfs/dbraw/zinc/14/89/30/564148930.db2.gz YWOULBHTULZKNF-UHFFFAOYSA-N 0 2 344.378 3.996 50 10 EHCALN Cc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)o1 ZINC000017056740 563830359 /nfs/dbraw/zinc/83/03/59/563830359.db2.gz BLPAGSIBNRPHDG-MHWRWJLKSA-N 0 2 338.363 3.582 50 10 EHCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(C)s2)C1=O ZINC000017027903 564116211 /nfs/dbraw/zinc/11/62/11/564116211.db2.gz QALOKZHJOKYOGG-FMIVXFBMSA-N 0 2 342.376 3.572 50 10 EHCALN Cc1ccc(C)c(N2C(=O)NC(=O)C(=Cc3cccs3)C2=O)c1 ZINC000008770601 564167384 /nfs/dbraw/zinc/16/73/84/564167384.db2.gz MWNNJIZVIVFQCF-UKTHLTGXSA-N 0 2 326.377 3.872 50 10 EHCALN CCOC(=O)[C@@H]1CCCCN1Cc1cc(Cl)cc(Cl)c1O ZINC000055292181 214303349 /nfs/dbraw/zinc/30/33/49/214303349.db2.gz RBIRNMUNSJIRKD-ZDUSSCGKSA-N 0 2 332.227 3.617 50 10 EHCALN Cc1ccc(Cl)cc1NC(=O)NCc1cc([N+](=O)[O-])ccc1O ZINC000043357367 563864910 /nfs/dbraw/zinc/86/49/10/563864910.db2.gz SSPZQEORRVYSGE-UHFFFAOYSA-N 0 2 335.747 3.584 50 10 EHCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=CC=Cc3ccccc3)C2=O)c1 ZINC000000179573 135646440 /nfs/dbraw/zinc/64/64/40/135646440.db2.gz PUSHQZYSDYSDSI-XICJKMHVSA-N 0 2 346.386 3.526 50 10 EHCALN Cc1ccccc1S(=O)(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000000134751 563240034 /nfs/dbraw/zinc/24/00/34/563240034.db2.gz IFRPXRLXPYRTCA-UHFFFAOYSA-N 0 2 332.208 3.808 50 10 EHCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccsc3)C2=O)cc1C ZINC000000450967 563320008 /nfs/dbraw/zinc/32/00/08/563320008.db2.gz ZMCVZIPHWDDWGM-RIYZIHGNSA-N 0 2 326.377 3.872 50 10 EHCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)cc1Cl ZINC000008738315 563638303 /nfs/dbraw/zinc/63/83/03/563638303.db2.gz YENSSQXGEPJOGY-WQLSENKSSA-N 0 2 330.727 3.748 50 10 EHCALN CC[C@H](C)c1ccccc1NS(=O)(=O)c1cccc2nonc21 ZINC000014256352 563756491 /nfs/dbraw/zinc/75/64/91/563756491.db2.gz YVYMOHLZVNNXKC-NSHDSACASA-N 0 2 331.397 3.537 50 10 EHCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2c[nH]c3ccccc23)C1=O ZINC000001244727 563381230 /nfs/dbraw/zinc/38/12/30/563381230.db2.gz WBFHMURCQDFESS-XNTDXEJSSA-N 0 2 345.358 3.983 50 10 biogenic EHCALN COc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000000193552 564012196 /nfs/dbraw/zinc/01/21/96/564012196.db2.gz CBUCHYZOTNTXHB-UHFFFAOYSA-N 0 2 348.207 3.508 50 10 EHCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccs3)C2=O)cc1 ZINC000000111040 563229911 /nfs/dbraw/zinc/22/99/11/563229911.db2.gz COIAMQBDCKRMBY-XNTDXEJSSA-N 0 2 340.404 3.538 50 10 EHCALN Cc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccccc3)C2=O)cc1C ZINC000000451083 563320015 /nfs/dbraw/zinc/32/00/15/563320015.db2.gz WVQZRRRPBTZQAF-XICJKMHVSA-N 0 2 346.386 3.526 50 10 EHCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1c[nH]c2ccccc12 ZINC000002868002 563618573 /nfs/dbraw/zinc/61/85/73/563618573.db2.gz BTXWOQBYISISBP-UKTHLTGXSA-N 0 2 349.321 3.814 50 10 EHCALN CC1=NN(c2ccc(C)cc2)C(=O)C1C=Nc1ccc(Cl)cn1 ZINC000015134065 563778633 /nfs/dbraw/zinc/77/86/33/563778633.db2.gz MIKKEJRZYOZEPX-GDNBJRDFSA-N 0 2 326.787 3.762 50 10 EHCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccccc1O ZINC000100989528 564017146 /nfs/dbraw/zinc/01/71/46/564017146.db2.gz KWMLBRZFQIPLSI-GXDHUFHOSA-N 0 2 327.771 3.764 50 10 EHCALN CCc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)cc1 ZINC000009044834 563641533 /nfs/dbraw/zinc/64/15/33/563641533.db2.gz VEBQWOYTHCITLV-JLJGJNDSSA-N 0 2 336.347 3.905 50 10 EHCALN Nc1[nH]n2c(nc(-c3ccccc3)cc2=O)c1N=Nc1ccccc1F ZINC000004649656 210237368 /nfs/dbraw/zinc/23/73/68/210237368.db2.gz GOIHDGWFDBYIHD-GHVJWSGMSA-N 0 2 348.341 3.826 50 10 EHCALN Cc1ccccc1N1C(=O)NC(=O)C(=CC=CNc2ccccc2)C1=O ZINC000008974490 211024346 /nfs/dbraw/zinc/02/43/46/211024346.db2.gz CLXRCDAPFXURLT-JIHKRTNASA-N 0 2 347.374 3.970 50 10 EHCALN Cc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1 ZINC000000193791 564130169 /nfs/dbraw/zinc/13/01/69/564130169.db2.gz MLWXUOVWRAMXFK-UHFFFAOYSA-N 0 2 330.434 3.919 50 10 EHCALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=CC=Cc1ccco1 ZINC000009317768 564172608 /nfs/dbraw/zinc/17/26/08/564172608.db2.gz OMIVNLCQFHKAKV-FMVMLBDOSA-N 0 2 342.738 3.996 50 10 EHCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccccc1O ZINC000021966100 212266726 /nfs/dbraw/zinc/26/67/26/212266726.db2.gz WNMYDEHMYUFQPN-UVTDQMKNSA-N 0 2 327.771 3.764 50 10 EHCALN Cc1nc(C2([NH2+]Cc3cc(Cl)cc(Cl)c3[O-])CCCC2)no1 ZINC000078394211 217046923 /nfs/dbraw/zinc/04/69/23/217046923.db2.gz SAHVXSSKFWEGBH-UHFFFAOYSA-N 0 2 342.226 3.950 50 10 EHCALN COc1ccc(OC)c(N=N[C@H]2C(C)=NN(c3ccccc3)C2=O)c1 ZINC000102148380 219188018 /nfs/dbraw/zinc/18/80/18/219188018.db2.gz BVAXHYVDBBAHQS-NRTINQSCSA-N 0 2 338.367 3.579 50 10 EHCALN CC(=O)Nc1ccc(N=N[C@H]2C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000005730137 563547745 /nfs/dbraw/zinc/54/77/45/563547745.db2.gz DJNOIDGQRCWGSS-UAFUQJIBSA-N 0 2 335.367 3.520 50 10 EHCALN CCOC(=O)[C@H]1CCCCN1Cc1cc(Cl)cc(Cl)c1O ZINC000055292183 214302615 /nfs/dbraw/zinc/30/26/15/214302615.db2.gz RBIRNMUNSJIRKD-CYBMUJFWSA-N 0 2 332.227 3.617 50 10 EHCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C(C)C)cc3)C2=O)cc1 ZINC000000179659 563253723 /nfs/dbraw/zinc/25/37/23/563253723.db2.gz RMQVVMUOMBCJLD-LDADJPATSA-N 0 2 348.402 3.785 50 10 EHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C)s3)C2=O)cc1 ZINC000000440886 563999623 /nfs/dbraw/zinc/99/96/23/563999623.db2.gz JUBIVLJMMPRADV-ZROIWOOFSA-N 0 2 342.376 3.572 50 10 EHCALN CN1N=C(C(F)(F)F)C(=CNc2ccc(Cl)cc2Cl)C1=O ZINC000100271360 563992064 /nfs/dbraw/zinc/99/20/64/563992064.db2.gz WLVWPNPQEAPAQA-ALCCZGGFSA-N 0 2 338.116 3.680 50 10 EHCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CC=Cc1ccccc1 ZINC000008995328 211029742 /nfs/dbraw/zinc/02/97/42/211029742.db2.gz RXXCIPADXRALFH-NHZNEZGNSA-N 0 2 336.322 3.889 50 10 EHCALN CC1=NN(c2ccccc2)C(=O)C1=CNc1cc(Cl)ccc1O ZINC000100148665 219092273 /nfs/dbraw/zinc/09/22/73/219092273.db2.gz LADWRCUTFSJRTG-UVTDQMKNSA-N 0 2 327.771 3.764 50 10 EHCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1cc(Cl)ccc1O ZINC000100148665 219092275 /nfs/dbraw/zinc/09/22/75/219092275.db2.gz LADWRCUTFSJRTG-UVTDQMKNSA-N 0 2 327.771 3.764 50 10 EHCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2c[nH]c3ccccc23)C1=O ZINC000017145587 563838518 /nfs/dbraw/zinc/83/85/18/563838518.db2.gz WBFHMURCQDFESS-GDNBJRDFSA-N 0 2 345.358 3.983 50 10 EHCALN CCc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)cc1 ZINC000000459262 564000616 /nfs/dbraw/zinc/00/06/16/564000616.db2.gz VEBQWOYTHCITLV-FWPHUCDGSA-N 0 2 336.347 3.905 50 10 EHCALN CC1=NN(c2ccccc2C)C(=O)C1C=Nc1ccccc1[N+](=O)[O-] ZINC000100984886 564017157 /nfs/dbraw/zinc/01/71/57/564017157.db2.gz SHAJLQUDPFZDQT-SDNWHVSQSA-N 0 2 336.351 3.622 50 10 EHCALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/C=C/c1ccco1 ZINC000000462701 564116710 /nfs/dbraw/zinc/11/67/10/564116710.db2.gz YMACDADZSNWHCV-MPQOSVQESA-N 0 2 349.173 3.604 50 10 EHCALN