CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
50,957,460 | Cc1ccc(O)c(CN2CCC(CCn3cccn3)CC2)c1 |
169,156,556 | N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cccc3c4cc5c(cc4n2c31)c1cccc2c3c4c(c(C#N)cc3n5c12)C1c2ccccc2C4c2ccccc21 |
71,284,633 | CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2C[C@@H](O)[C@@H](O)C2)cc1 |
57,868,788 | COc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCCN2CCOCC2)C(=O)N1[C@@H]3c1cccc(O)c1 |
124,710,572 | C[C@@H](O)c1cnn(-c2ccccc2)c1F |
89,852,137 | CCCC(O)C(C)CCC(O)C(C)C |
102,042,519 | CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1c2ccccc2cc2ccccc12)c1ccnc2ccccc12 |
138,676,505 | O=C1CCC(Oc2ccco2)CC1 |
17,252,714 | CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(F)cc3)on2)sc(C(=O)CC)c1C |
118,487,019 | CC1(C)c2ccccc2-c2cc(N(c3cccc(-c4ccc5oc6ccccc6c5c4)c3)c3ccc4c(c3)C3(C)C=CC=CC3c3ccccc3-4)ccc21 |
155,779,388 | Nc1c(CC(=O)O[IH]OC(=O)Cc2cccc(C(=O)c3ccc(Br)cc3)c2N)cccc1C(=O)c1ccc(Br)cc1 |
97,516,481 | CC(C)Nc1ncnc2c1CCN(S(=O)(=O)c1ccccc1)CC2 |
124,315,464 | CCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(N(CC)CC)cc3)c2C)C1=O |
157,804,096 | CCOC1=CC2=C(CN(C)C)C[C@H]3[C@@H]4CC[C@H](CC(F)OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 |
145,722,620 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)c(Cl)c3)C(=O)N2[C@H]1c1nn[nH]n1 |
70,306,840 | Cc1nn(C(=O)OC(C)(C)C)c2c(F)ccc(F)c12 |
143,438,684 | C=O.C=O.CC.CC.CCC.Cc1cc(C)c2ccccc2c1-c1c(C)cc(C)c2ccccc12.Cc1ccc(-c2c(C)cc(C)c3ccccc23)c(C)c1 |
154,661,122 | CCCCCCCCOc1ccc(-c2noc([C@@H]3CCCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C3)n2)cc1C(F)(F)F |
1,419,259 | Cc1c(C(=O)CN2CCN(C/C=C/c3ccccc3)CC2)c2ccccc2n1C |
126,753,451 | c1ccc(-n2c3ccccc3c3ccc(-c4ccc5c(c4)C(c4cccc6c(-c7ccc8oc9ccccc9c8c7)cccc46)c4ccccc4-5)cc32)cc1 |
159,881,139 | CC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)-c3ccccc3C4(C)C)c3ccccc3-c3cccc4c3c3ccccc3n4-c3ccccc3)ccc21.PP(P)P(P)P(P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P |
166,750,124 | CCC(C)(I)/N=c1/c(=N\N)c2ccccc2n(C(=O)CCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(CO)cc2)C(C)C)c2ccccc12 |
71,182,450 | COc1nc(-c2ccccc2)c(Br)cc1C |
97,966,221 | CCOC(=O)/C=c1\s/c(=C/c2ccccc2OC)c(=O)n1CC(=O)c1ccccc1 |
124,511,763 | C[C@](O)(C(=O)O)[C@@H]1CCOC1 |
141,673,316 | C=CC(=O)OCOc1ccc(OC(O)C2CCC(C(=O)OCCc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c5)CC4)c4nc(-c5ccc(C#N)cc5)sc34)CC2)cc1 |
159,466,792 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(N(c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c4ccc5sc6ccccc6c5c4)cc32)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(N(c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c4ccc5sc6ccccc6c5c4)cc32)cc1.c1ccc2c(c1)-c1ccc... |
89,675,704 | COc1ccc2c(c1-c1ccc(N(CC(C)C)C(=O)O)c(F)c1)C1=C(CN2)SCC1=O |
145,395,324 | COC.O=CCn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O |
59,888,701 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN(CC)C1CCN(C)CC1 |
162,163,703 | CC(=O)C(N)CCCNC(N)=O.CCC.CCC |
58,079,826 | CC(=O)NCCc1ccc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)cc1 |
125,767,417 | N#C/C(=C\c1ccc(OCC(=O)Nc2ccccc2I)cc1)C(=O)Nc1cccc(Cl)c1Cl |
139,399,970 | CC1(C)C[C@H](CCCN)CN1 |
154,946,561 | c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cc(-c5ccccc5)cc(-n5c6ccccc6c6cc7c(cc65)sc5ccccc57)c4)n3)c2)cc1 |
126,167,408 | CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1 |
1,306,402 | CCNc1nc(N[C@@H](C)CC)nc(Oc2ccc(C(=O)OCC(=O)OC)cc2)n1 |
26,317,531 | COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(C(=O)C1CCCCC1)CC2 |
90,059,594 | CNC(=O)C[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@H](CO)N1Cc1ccccc1 |
167,670,096 | CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCO[C@H]3[C@H](OC)O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]34)c21.COc1cc(C(N)=O)cc2nc(N)n(C/C=C/Cn3c(N)nc4cc(C(N)=O)cc(OCCCO[C@H]5[C@H](OC)O[C@@H]6CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]56)c43)c12 |
165,348,130 | Fc1ccc(-c2nc(Br)sc2Br)c(F)c1F |
146,619,369 | O=S1(=O)N[C@H](c2nccs2)CCN1CCCN1CCOCC1 |
23,001,791 | CCOC(=O)c1ccc(C(=O)Nc2cc3c(c(Br)c2OCOC)C(C)(C)CCC3(C)C)cc1F |
118,956,470 | COc1ccccc1CN1CCn2c(nc3c(cnn3CC(C)C)c2=O)C1 |
11,631,812 | N#Cc1c(-c2ccc(F)cc2)nc2ccnn2c1NCCc1ccncc1 |
139,602,893 | Oc1cccc(C2=CCC(c3ccc4ccccc4c3)CC2)c1 |
97,018,077 | Cc1nc([C@@H](NC(=O)CCCc2cc(C)sc2C)C(C)C)n[nH]1 |
164,799,599 | C=C1CC2C=Nc3cc(OCCCOc4cc5c(cc4C)C(=O)N4CC(=C)C[C@H]4C=N5)c(C)cc3C(=O)N2C1 |
118,209,661 | C1CSCCC2(CC2)CO1 |
87,982,238 | CN1C(=O)N(CC[C@@](S)(C(=O)O)C(=O)c2ccccc2)C(=O)C1(C)C |
163,788,818 | CC1CC(=O)CCCCCC1Cc1ccccc1 |
11,427,532 | O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c(F)cccc12 |
71,385,598 | COc1ccc(C2=NN(c3ccccc3)CC(c3ccccc3)C2)cc1 |
153,816,674 | CC(C(N)=O)c1cc(-n2nccn2)nc(-c2ccco2)n1 |
169,855,087 | CCC1OC(n2ccc(N)nc2=O)C(OC)[C@H]1OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(F)[C@H]1OP(=O)(O)OC |
134,167,356 | c1ccc2c(-c3ccc4ccc5ccc(-c6ccc(-c7cccc8cccnc78)cc6)nc5c4n3)cccc2c1 |
60,113,238 | N/C=C(\CCC(=O)NCCCCC(N)C(=O)O)OO |
7,104,205 | COc1ccc(C(=O)C[C@@H](Sc2ccc(F)cc2)c2ccc(Cl)cc2)cc1 |
141,674,810 | COc1ccc(C(OC[C@]2(C)C[C@@H](O)CN2C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 |
122,595,713 | CN1CCCNCCN(CC(=O)O)CCCNCC1 |
141,569,872 | CC[C@@H](C)[C@](C(=O)C(C(=O)[C@](C)(O)C(=O)O)N(C)C(=O)[C@@H](C)O)(C(=O)[C@H](C)NC)N(C)C(=O)[C@@H](C)O |
129,222,587 | C=CC(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2c(F)cc(OC3=CC=CC3C)cc2F)C1 |
137,035,411 | C[C@H](CN)Oc1ccc2ncc(-c3cc4ccc(O)cc4o3)n2n1 |
124,984,974 | Cc1cc(C)n(CCNC(=O)[C@@]2(C)CCCN(C(=O)CCn3ccnc3)C2)n1 |
1,242,394 | N#CC1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(C(=O)c1ccccc1Cl)c1ccccc12 |
11,318,623 | Cc1cnc(-c2cccc(C(=O)NC3CCC(CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)o1 |
157,366,780 | CC(F)c1cnc(C(=O)Cc2ccc(F)c([C@]34CO[C@H](CF)[C@H]3CSC(N)=N4)c2)cn1 |
294,556 | O=C(Nc1cccc2c1C(=O)c1ccc(Nc3cc(NC(=O)c4ccccc4)c4c(c3)C(=O)c3ccccc3C4=O)cc1C2=O)c1ccccc1 |
71,454,173 | Cc1ccc(Oc2c(/C=C3\SC(=S)N([C@@H](Cc4ccc(O)cc4)C(=O)O)C3=O)c(C)nn2-c2ccccc2)c(C)c1 |
551,219 | CCCC(=O)SCC(=O)OCC |
135,953,630 | Cc1cccc2c1NC(=O)[C@@]21CC(=O)Nc2c1cnn2-c1nc2ccccc2s1 |
153,330,707 | [H]/N=C(/C=C\c1ncc(-c2cncc(N3CCCC4(C3)CN([S+](C)[O-])C4)c2)[nH]1)C(F)F |
125,822,149 | COc1ccc(C)cc1NC1NC(=O)/C(=C/C=C/c2ccccc2)S1 |
87,663,500 | C=CCCCCCCCC(=O)OCCN(C)C |
117,790,252 | CCOC(=O)N1CCC(c2cc(Cl)ccc2N)=C(C)C1c1ccc(OCCCCCCN2CCN(C)CC2)cc1 |
71,325,930 | CC(C)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 |
26,225,918 | O=C(C#Cc1ccccc1)N1CCc2c(c(C(=O)N3CCC(O)CC3)nn2CCc2ccccc2)C1 |
139,422,574 | c1ccc(Nc2ccc3sc4cccc(-c5ccccc5)c4c3c2)cc1 |
167,682,605 | CCC1(CC)OC(c2ccc3c(N)ccnn23)[C@H](OCc2ccccc2)[C@@H]1C |
67,049,989 | Fc1cc2nc(-c3ccccc3Br)n(CC3CCCCC3)c2cc1F |
2,219,008 | COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)COc1ccc(C(C)(C)C)cc1 |
147,916,068 | Cc1cc(-c2cccc3c2CCN(C)C3)ccc1[C@@H](O)[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O |
58,452,591 | CN1CCN(S(=O)(=O)c2ccc(C(CC3CCCC3)c3ccc(Cl)c(=O)[nH]3)cc2)CC1 |
72,923,006 | CC(=O)c1ccccc1C(=O)N1CCC(c2nccn2CC2CCC2)CC1 |
92,366,921 | CCOc1cc2c(cc1OCC)[C@H]1[C@@H](C(=O)N3CCCC3)c3ccccc3C(=O)N1CC2 |
156,077,189 | Cc1cc(C(F)(F)F)cc(N2C(=O)N(CC3CN(C)C3)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2F)n1 |
10,368,968 | C=C(Br)C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 |
122,586,012 | O=C(N1CCOC(c2cccs2)C1)N1CCOC(c2cccs2)C1 |
141,743,886 | COc1ccc(CNS(=O)(=O)c2cc(NC(C)=O)ccc2-c2nc(C(F)(F)F)no2)c(OC)c1 |
88,957,205 | O=c1oc2ccccc2c(O)c1C1OCOc2ccccc21 |
6,411,226 | COc1ccc(Nc2ccc(-c3ccccc3F)nn2)cc1OC |
134,497,566 | O=C(C1CCN(c2ncc(F)cn2)CC1)N1N=CC[C@H]1c1ccccc1 |
45,799,295 | O=C(Nc1cccnc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 |
125,720,633 | Cc1cccc(CNC(=O)c2ccccc2NC(=O)C(=O)NCCCc2ccccc2)c1 |
70,617,806 | CC(C)OC(=O)[C@H]1C=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)CCC(=O)O)[C@H]12 |
88,021,692 | O=C(c1ccc(F)cc1)N1CCC2=C(F)C(F)CCC2=C1CCN1CCC(c2cccc(C(F)(F)F)c2)CC1 |
89,694,338 | C=C/C=C\C(I)=C(/C)[N+](=O)[O-] |
162,276,899 | C=CCCC(C)(C1CCCC1)C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21.C=CCCC(C)(C1CCCC1)C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21.C=CCCC(C)(C1CCCC1)C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21.C=CCCC(c1ccccc1)(C1CCCC1)C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21.C=CCCC(c1ccccc1)(C1CCCC1)C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=C... |
124,740,443 | CCOC(=O)CN(C(=O)[C@H]1COCCO1)C(C)(C)C |
96,117,101 | COc1ccc(OCCNC(=O)Cc2cc(C)ccc2C)cc1 |
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