smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCOc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2OCC[NH+](C)C)=C(Cl)C1=O ZINC000001670300 551688574 /nfs/dbraw/zinc/68/85/74/551688574.db2.gz MLWBJUVGWZVXCF-UHFFFAOYSA-N 1 1 533.456 4.144 40 30 KIEBMO S=C(NCCC[NH+]1CCOCC1)N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 ZINC000012634640 553406344 /nfs/dbraw/zinc/40/63/44/553406344.db2.gz QUKNMKHMMSOHDK-NJZRLIGZSA-N 1 1 518.683 4.365 40 30 KIEBMO C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccc(C[NH+]5CCN(C)CC5)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000022463409 553742769 /nfs/dbraw/zinc/74/27/69/553742769.db2.gz LHPHMWJQWGGLJR-WQHUHPKTSA-N 1 1 593.838 4.476 40 30 biogenic,in-vitro KIEBMO C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccc(C[NH+]5CCN(C)CC5)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000022463421 553742762 /nfs/dbraw/zinc/74/27/62/553742762.db2.gz LHPHMWJQWGGLJR-URODKANYSA-N 1 1 593.838 4.476 40 30 biogenic,in-vitro KIEBMO C[NH+](C)CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O ZINC000036612753 554226052 /nfs/dbraw/zinc/22/60/52/554226052.db2.gz HULBGMCYOOPZRG-UHFFFAOYSA-N 1 1 510.999 4.314 40 30 KIEBMO N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000036627762 554227909 /nfs/dbraw/zinc/22/79/09/554227909.db2.gz NQNJGDVRJGCGIQ-UHFFFAOYSA-N 1 1 505.644 4.100 40 30 KIEBMO CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CC[NH+](Cc4ccccc4)CC3)o2)cc1 ZINC000036628086 554227811 /nfs/dbraw/zinc/22/78/11/554227811.db2.gz XUNSSKGOONOAEP-UHFFFAOYSA-N 1 1 527.650 4.356 40 30 KIEBMO C=CCOc1ccc(C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000061958016 554505891 /nfs/dbraw/zinc/50/58/91/554505891.db2.gz DWDPYYVDAOVSMO-XCBLRWGCSA-N 1 1 505.574 4.266 40 30 KIEBMO C=CCOc1ccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000061958017 554505767 /nfs/dbraw/zinc/50/57/67/554505767.db2.gz DWDPYYVDAOVSMO-IQNCFFCZSA-N 1 1 505.574 4.266 40 30 KIEBMO C=CCOc1ccc(C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000061958018 554506002 /nfs/dbraw/zinc/50/60/02/554506002.db2.gz DWDPYYVDAOVSMO-GJVGYNRESA-N 1 1 505.574 4.266 40 30 KIEBMO C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 ZINC000097975877 553968533 /nfs/dbraw/zinc/96/85/33/553968533.db2.gz YXRDKMPIGHSVRX-VZEONJFQSA-N 1 1 529.786 4.408 40 30 KIEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C\c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 ZINC000097981743 553996645 /nfs/dbraw/zinc/99/66/45/553996645.db2.gz XCNNQRHGVWDNCS-IMPKUPCNSA-N 1 1 627.726 4.244 40 30 KIEBMO COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(-c3ccc(F)cc3)c2=O)cc1 ZINC000097981760 553996938 /nfs/dbraw/zinc/99/69/38/553996938.db2.gz XBPFYLBSASWQBE-OWDQCQQASA-N 1 1 658.755 4.262 40 30 KIEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1\s/c(=C\c2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccccc1 ZINC000097981770 553996985 /nfs/dbraw/zinc/99/69/85/553996985.db2.gz NIMZUTCUTKBIGG-OGTMMPSQSA-N 1 1 641.753 4.303 40 30 KIEBMO COc1ccc(OC)c(/C=c2\s/c(=C(/C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(Cc3ccccc3)c2=O)c1 ZINC000097981771 553996891 /nfs/dbraw/zinc/99/68/91/553996891.db2.gz FCSUPCZVXJHSPU-MTDJRTQLSA-N 1 1 656.808 4.412 40 30 KIEBMO COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(-c3ccccc3F)c2=O)cc1 ZINC000097981926 553998257 /nfs/dbraw/zinc/99/82/57/553998257.db2.gz PGHSCTJJBISHLH-FKRHDSKQSA-N 1 1 658.755 4.262 40 30 KIEBMO C[NH+]1CCN(c2nc(N=NC=C(Br)Cc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000100028319 554184133 /nfs/dbraw/zinc/18/41/33/554184133.db2.gz MBMZTKMVOJTWFP-XJKQNTHASA-N 1 1 538.410 4.109 40 30 KIEBMO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000100270071 554268773 /nfs/dbraw/zinc/26/87/73/554268773.db2.gz RVHYGIWKPRHIRN-QUPMIFSKSA-N 1 1 554.717 4.262 40 30 KIEBMO COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(OC)c1 ZINC000100332813 554315430 /nfs/dbraw/zinc/31/54/30/554315430.db2.gz YAKURMMJVDGLTR-LQKURTRISA-N 1 1 504.543 4.414 40 30 KIEBMO N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000101215143 554680947 /nfs/dbraw/zinc/68/09/47/554680947.db2.gz PCBKJHLFKDZTAC-UHFFFAOYSA-N 1 1 539.661 4.282 40 30 KIEBMO Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)n1 ZINC000101318876 554726255 /nfs/dbraw/zinc/72/62/55/554726255.db2.gz XNKSEWMAIPQESD-UHFFFAOYSA-N 1 1 559.118 4.173 40 30 KIEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319203 554726704 /nfs/dbraw/zinc/72/67/04/554726704.db2.gz QOWZEHADAJPSNM-YAVRCDHUSA-N 1 1 522.092 4.175 40 30 KIEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319206 554726667 /nfs/dbraw/zinc/72/66/67/554726667.db2.gz QOWZEHADAJPSNM-VMSKGAARSA-N 1 1 522.092 4.175 40 30 KIEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319209 554726691 /nfs/dbraw/zinc/72/66/91/554726691.db2.gz QOWZEHADAJPSNM-SGZVCAFASA-N 1 1 522.092 4.175 40 30 KIEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319211 554726655 /nfs/dbraw/zinc/72/66/55/554726655.db2.gz QOWZEHADAJPSNM-NEWRJPHWSA-N 1 1 522.092 4.175 40 30 KIEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319226 554726635 /nfs/dbraw/zinc/72/66/35/554726635.db2.gz PQBPMKJSGCIDMX-YAVRCDHUSA-N 1 1 506.093 4.339 40 30 KIEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319227 554727008 /nfs/dbraw/zinc/72/70/08/554727008.db2.gz PQBPMKJSGCIDMX-VMSKGAARSA-N 1 1 506.093 4.339 40 30 KIEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319229 554726889 /nfs/dbraw/zinc/72/68/89/554726889.db2.gz PQBPMKJSGCIDMX-SGZVCAFASA-N 1 1 506.093 4.339 40 30 KIEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319231 554726983 /nfs/dbraw/zinc/72/69/83/554726983.db2.gz PQBPMKJSGCIDMX-NEWRJPHWSA-N 1 1 506.093 4.339 40 30 KIEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319234 554726877 /nfs/dbraw/zinc/72/68/77/554726877.db2.gz JWAFMNSQDRSCAC-YAVRCDHUSA-N 1 1 506.093 4.339 40 30 KIEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319236 554727002 /nfs/dbraw/zinc/72/70/02/554727002.db2.gz JWAFMNSQDRSCAC-VMSKGAARSA-N 1 1 506.093 4.339 40 30 KIEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319240 554726965 /nfs/dbraw/zinc/72/69/65/554726965.db2.gz JWAFMNSQDRSCAC-SGZVCAFASA-N 1 1 506.093 4.339 40 30 KIEBMO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319241 554726903 /nfs/dbraw/zinc/72/69/03/554726903.db2.gz JWAFMNSQDRSCAC-NEWRJPHWSA-N 1 1 506.093 4.339 40 30 KIEBMO C=CCOc1ccc(C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102773684 555062287 /nfs/dbraw/zinc/06/22/87/555062287.db2.gz DWDPYYVDAOVSMO-KNWZFJHESA-N 1 1 505.574 4.266 40 30 KIEBMO C=CCOc1ccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102773688 555062239 /nfs/dbraw/zinc/06/22/39/555062239.db2.gz DWDPYYVDAOVSMO-OREYSHIXSA-N 1 1 505.574 4.266 40 30 KIEBMO C=CCOc1ccc(C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102773690 555062165 /nfs/dbraw/zinc/06/21/65/555062165.db2.gz DWDPYYVDAOVSMO-QKENHZOPSA-N 1 1 505.574 4.266 40 30 KIEBMO CCOc1ccc(/[NH+]=C(\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)N2CCN(c3nc(C)cc(C)n3)CC2)cc1 ZINC000102942066 555170396 /nfs/dbraw/zinc/17/03/96/555170396.db2.gz WSCZAOJVPFJRLX-ZZIIXHQDSA-N 1 1 505.535 4.209 40 30 KIEBMO Cc1ccc(-n2c(=O)/c(=C\c3ccccn3)s/c2=C(/C#N)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1C ZINC000102962905 555179147 /nfs/dbraw/zinc/17/91/47/555179147.db2.gz AYTRXTYRBUHNIN-WODHCLQPSA-N 1 1 611.771 4.348 40 30 KIEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 ZINC000102963805 555179722 /nfs/dbraw/zinc/17/97/22/555179722.db2.gz XCNNQRHGVWDNCS-BCGXRFRNSA-N 1 1 627.726 4.244 40 30 KIEBMO Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(=O)n(-c2ccccc2)n1C ZINC000103763333 555471858 /nfs/dbraw/zinc/47/18/58/555471858.db2.gz YNDRBQCGMUKMHW-FDAWAROLSA-N 1 1 554.607 4.194 40 30 KIEBMO C=CC[N+]1([C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2OC(C)=O)CCCC1 ZINC000118914404 571443811 /nfs/dbraw/zinc/44/38/11/571443811.db2.gz YXRDKMPIGHSVRX-QXVSOUIWSA-N 1 1 529.786 4.408 40 30 KIEBMO C=CC[N+]1([C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 ZINC000118914405 571443832 /nfs/dbraw/zinc/44/38/32/571443832.db2.gz YXRDKMPIGHSVRX-DKSZDZIASA-N 1 1 529.786 4.408 40 30 KIEBMO C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2OC(C)=O)CCCC1 ZINC000118914406 571443801 /nfs/dbraw/zinc/44/38/01/571443801.db2.gz YXRDKMPIGHSVRX-CQHXYWJFSA-N 1 1 529.786 4.408 40 30 KIEBMO COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(-c3cccc(C)c3)c2=O)cc1 ZINC000150466527 571507770 /nfs/dbraw/zinc/50/77/70/571507770.db2.gz JKNTZRCWRNUOSG-LAKWGBFESA-N 1 1 654.792 4.431 40 30 KIEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C\c2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccccc1 ZINC000150470239 571509114 /nfs/dbraw/zinc/50/91/14/571509114.db2.gz NIMZUTCUTKBIGG-OWDQCQQASA-N 1 1 641.753 4.303 40 30 KIEBMO COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(-c3ccc(C)cc3)c2=O)cc1 ZINC000150470241 571509153 /nfs/dbraw/zinc/50/91/53/571509153.db2.gz CCMPXPGTYAVFIF-LAKWGBFESA-N 1 1 654.792 4.431 40 30 KIEBMO COc1ccc(-n2c(=O)/c(=C\c3ccc(N4CCOCC4)cc3)s/c2=C(/C#N)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000150470268 571509130 /nfs/dbraw/zinc/50/91/30/571509130.db2.gz RVSHZYQXXNXHLN-IMCUAJHWSA-N 1 1 697.861 4.181 40 30 KIEBMO COc1ccc(-n2c(=O)/c(=C\c3ccc(OC)c(OC)c3)s/c2=C(/C#N)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000150470271 571509184 /nfs/dbraw/zinc/50/91/84/571509184.db2.gz ORQCJIFGULDVOG-ZCVBVLDVSA-N 1 1 672.807 4.362 40 30 KIEBMO COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(-c3ccccc3OC)c2=O)cc1 ZINC000150470633 571509392 /nfs/dbraw/zinc/50/93/92/571509392.db2.gz NXTITEWZLCTTEV-GTBFVTIVSA-N 1 1 670.791 4.131 40 30 KIEBMO COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(-c3ccccc3C)c2=O)cc1 ZINC000150471253 571509522 /nfs/dbraw/zinc/50/95/22/571509522.db2.gz QTQFJKIKMTYVTH-RRSIIFIHSA-N 1 1 654.792 4.431 40 30 KIEBMO COc1ccc(OC)c(/C=c2/s/c(=C(\C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(Cc3ccccc3)c2=O)c1 ZINC000159332897 571529950 /nfs/dbraw/zinc/52/99/50/571529950.db2.gz FCSUPCZVXJHSPU-JHMPFXBHSA-N 1 1 656.808 4.412 40 30 KIEBMO COC(=O)c1ccc(/C=c2/s/c(=C(/C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(-c3ccccc3OC)c2=O)cc1 ZINC000159339998 571530211 /nfs/dbraw/zinc/53/02/11/571530211.db2.gz NXTITEWZLCTTEV-VJUTXQOMSA-N 1 1 670.791 4.131 40 30 KIEBMO CC[C@@]12CN3C[C@H](C[C@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@@H]4[C@]56CC[N@H+]5CC=C[C@](CC)([C@H]56)[C@@H](OC(C)=O)[C@]4(O)C(=O)OC)c4[nH]c5ccccc5c4CC3)[C@@H]1O2 ZINC000169723200 571559575 /nfs/dbraw/zinc/55/95/75/571559575.db2.gz LPGWZGMPDKDHEP-ZKRCTARBSA-N 1 1 808.973 4.007 40 30 KIEBMO CC[C@@]12CN3C[C@H](C[C@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@@H]4[C@]56CC[N@@H+]5CC=C[C@](CC)([C@H]56)[C@@H](OC(C)=O)[C@]4(O)C(=O)OC)c4[nH]c5ccccc5c4CC3)[C@@H]1O2 ZINC000169723200 571559572 /nfs/dbraw/zinc/55/95/72/571559572.db2.gz LPGWZGMPDKDHEP-ZKRCTARBSA-N 1 1 808.973 4.007 40 30 KIEBMO CCCCCCCCOc1ccc(CC2(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000217372831 571601085 /nfs/dbraw/zinc/60/10/85/571601085.db2.gz AYBKYAPSLLKMNR-IZZNHLLZSA-N 1 1 576.738 4.286 40 30 KIEBMO N#Cc1c(NC(=O)CSC(=S)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000226288325 572136091 /nfs/dbraw/zinc/13/60/91/572136091.db2.gz AEAYMLYARJCFRZ-LEWJYISDSA-N 1 1 575.785 4.416 40 30 KIEBMO N#Cc1c(NC(=O)CSC(=S)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000226288325 572136088 /nfs/dbraw/zinc/13/60/88/572136088.db2.gz AEAYMLYARJCFRZ-LEWJYISDSA-N 1 1 575.785 4.416 40 30 KIEBMO C=CC[N+]1([C@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2OC(C)=O)CCCC1 ZINC000253617883 572301632 /nfs/dbraw/zinc/30/16/32/572301632.db2.gz YXRDKMPIGHSVRX-BNZGUUGFSA-N 1 1 529.786 4.408 40 30 KIEBMO C=CC[N+]1([C@@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 ZINC000253617884 572301626 /nfs/dbraw/zinc/30/16/26/572301626.db2.gz YXRDKMPIGHSVRX-FXUUCPAJSA-N 1 1 529.786 4.408 40 30 KIEBMO C=CC[N+]1([C@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 ZINC000253617885 572301645 /nfs/dbraw/zinc/30/16/45/572301645.db2.gz YXRDKMPIGHSVRX-JDIAXKKSSA-N 1 1 529.786 4.408 40 30 KIEBMO C=CC[N+]1([C@@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2OC(C)=O)CCCC1 ZINC000253617886 572301622 /nfs/dbraw/zinc/30/16/22/572301622.db2.gz YXRDKMPIGHSVRX-SPPBXIACSA-N 1 1 529.786 4.408 40 30 KIEBMO CC[C@]12CN3C[C@H](C[C@@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@]56CC[N@H+]5CC=C[C@](CC)([C@H]56)[C@@H](OC(C)=O)[C@@]4(O)C(=O)OC)c4[nH]c5ccccc5c4CC3)[C@H]1O2 ZINC000253701719 572301881 /nfs/dbraw/zinc/30/18/81/572301881.db2.gz LPGWZGMPDKDHEP-VPWNIPKNSA-N 1 1 808.973 4.007 40 30 KIEBMO CC[C@]12CN3C[C@H](C[C@@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@]56CC[N@@H+]5CC=C[C@](CC)([C@H]56)[C@@H](OC(C)=O)[C@@]4(O)C(=O)OC)c4[nH]c5ccccc5c4CC3)[C@H]1O2 ZINC000253701719 572301880 /nfs/dbraw/zinc/30/18/80/572301880.db2.gz LPGWZGMPDKDHEP-VPWNIPKNSA-N 1 1 808.973 4.007 40 30 KIEBMO CC[C@]12CN3C[C@H](C[C@@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@]56CC[N@H+]5CC=C[C@](CC)([C@@H]56)[C@@H](OC(C)=O)[C@@]4(O)C(=O)OC)c4[nH]c5ccccc5c4CC3)[C@H]1O2 ZINC000253701727 572301914 /nfs/dbraw/zinc/30/19/14/572301914.db2.gz LPGWZGMPDKDHEP-WRFNIRSPSA-N 1 1 808.973 4.007 40 30 KIEBMO CC[C@]12CN3C[C@H](C[C@@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@]56CC[N@@H+]5CC=C[C@](CC)([C@@H]56)[C@@H](OC(C)=O)[C@@]4(O)C(=O)OC)c4[nH]c5ccccc5c4CC3)[C@H]1O2 ZINC000253701727 572301913 /nfs/dbraw/zinc/30/19/13/572301913.db2.gz LPGWZGMPDKDHEP-WRFNIRSPSA-N 1 1 808.973 4.007 40 30 KIEBMO CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[N@H+](C)C2 ZINC000408581949 572264616 /nfs/dbraw/zinc/26/46/16/572264616.db2.gz JYRPAHISEPBGFM-UHFFFAOYSA-N 1 1 503.053 4.182 40 30 KIEBMO CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[N@@H+](C)C2 ZINC000408581949 572264615 /nfs/dbraw/zinc/26/46/15/572264615.db2.gz JYRPAHISEPBGFM-UHFFFAOYSA-N 1 1 503.053 4.182 40 30 KIEBMO