CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
143,859,073 | CC(C)(C)c1ccc2c(c1)c1cc(-c3ccc(N(c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)c4ccc(-c5ccc6c(c5)c5cc(C(C)(C)C)ccc5n6-c5ccccc5)cc4)cc3)ccc1n2-c1ccccc1 |
67,387,283 | COC(=O)C1COC2(CCOCC2)N1C(=O)OCc1ccccc1 |
137,222,343 | CO[C@H]1C[C@@H](C[C@H](C)[C@H]2CC(=O)[C@@H](C)/C=C(\C)[C@H](O)[C@H](OC)C(=O)[C@@H](C)C[C@@H](C)/C=C\C=C\C=C(/C)[C@H](OC)C[C@H]3CC[C@H](C)[C@](O)(O3)C(=O)C(=O)N3CCCC[C@@H]3C(=O)O2)CC[C@@H]1OCCO |
90,240,119 | CC(C)(C)[Si](C)(C)O[C@@H](CNCCCCCCOc1ccc(-c2ccccc2)c(NC(=O)O)c1)c1ccc(O)c2[nH]c(=O)ccc12 |
16,486,398 | Cc1cccc2sc(NC(=O)CN3CCC(C)CC3)nc12 |
3,348,855 | CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)CC1 |
170,237,600 | C=C([NH+]([O-])CC1=CC(Cl)=CCC1)C(C)(OC)OC(F)(F)F |
157,613,172 | CCc1nc(N2CCC3(CCN(Cc4ccc5c(c4C)C=C(C#N)C5)C3)C2)c2cc(CC(F)(F)F)sc2n1 |
142,863,856 | C#CC.C/N=C/Nc1c(C)ccc(O)c1C.CC1CCOCC1.CCNC(=O)C/C(=N\C)C(F)(F)F |
58,946,020 | COCCOCCOCCOCCN1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@@H]3C5C(=CC(=O)C[C@H]5C)CC[C@@H]43)[C@H](C)[C@@H]21 |
66,732,351 | O=c1cc([C@@H]2CCN[C@H](Cc3ccc(F)c(F)c3)C2)o[nH]1 |
67,931,734 | CC1CCC(C(=O)Nc2cc(OC(C)C)c(Cl)cc2F)=C(C(=O)O)C1 |
140,073,237 | CCCCOC(=O)[C@@H](CCCc1ccccc1)OS(=O)(=O)c1ccccc1C#N |
117,834,341 | COc1ccc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)C(C)C2)cn1 |
117,667,023 | CN1CCN(c2ccc(Nc3nc(Oc4cccc(N)c4)cnc3C(N)=O)cc2CCCN2CCOCC2)CC1 |
125,928,791 | CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccccc2)cc1 |
709,007 | Cc1cc2nc(SCc3nc4ccccc4[nH]3)[nH]c2cc1C |
67,391,682 | O=C(Nc1ccc(N2CCCNCC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F |
164,049,489 | CCC(C)C1=C2N=CN(C)S2=NC=N1 |
137,431,223 | Cn1ncnc1-c1nc(N)c(C#N)nc1-c1ccc2ncccc2c1 |
168,102,406 | CN1CCN(C(C)(C)C#Cc2ccc3c(c2)OC[C@@H](NC(=O)c2cc(Oc4ccccc4)ccn2)C(=O)N3C)CC1 |
140,941,632 | CC(C)(C)c1ccc(CN2CCN(CC(F)(F)F)CC2)cn1 |
18,946,494 | O=C(O)CN1CCC(C(=O)c2nc3ccccc3n2CC(=O)O)CC1 |
220,799 | OCC/N=C/c1ccccc1O |
69,674,155 | CC1(CC(N)=O)c2ccc(cc2)[C@]1(C(=O)NC(=O)O)N1CCCC1C1CC[C@H](C2CCCN2[C@@]2(C(=O)NC(=O)O)c3ccc(cc3)C2(C)CC(N)=O)N1c1ccc(Br)cc1 |
46,108,545 | CCCN(CC(=O)N(Cc1ccc(OC)cc1)C1CCN(C(C)=O)CC1)S(=O)(=O)c1ccccc1 |
94,719 | N#Cc1c2ccccc2nc2ccccc12 |
142,854,263 | O=C(OCC(C(F)(F)F)C(F)(F)F)c1ccc(-c2nn[nH]n2)cc1 |
95,339,937 | COc1cc(F)ccc1NC(=O)[C@@H](C)N1CCCCC1=O |
10,007,575 | Cc1cccc(C)c1NC(=O)C(NC(=S)Nc1ccc(OCCN(C)C)cc1C(F)(F)F)c1ccccc1 |
139,813,173 | O=C(Oc1cc(F)c(F)c(F)c1)c1ccc(COC(F)(F)F)cc1 |
19,703,780 | Cc1cccc(CCNC(=S)Nc2ncccc2Br)c1 |
59,762,436 | CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2cc(F)c(NC3=NCCC3)cc2n1Cc1ccccc1 |
136,209,557 | CC(C)c1nccn1N=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 |
143,030,492 | C=O.CN(C)C.Cc1cc(N(C)C)ccn1 |
97,350,360 | CC[C@H](C(=O)OC)N(C(=O)c1csnc1C)c1ccccc1 |
157,522,801 | Cc1c(C(=O)CCC(F)(F)F)ccc2nn(CC3CCC3)cc12 |
143,208,610 | CN(C(=O)C[C@@H](N(C)S(=O)(=O)c1cccc(Cl)c1F)C(F)(F)F)[C@@H]1CCOc2cc(CN3CCCCC3)ccc21 |
160,913,498 | CC(=S)N(CCNCCN)CCNCCN.NCCNCCN |
160,664,054 | Cc1cc(-c2c(C)cccc2C)ncc1N1C=CN(C(C)C)[C@H]1C.Cc1cc(-c2c(C)cccc2C)ncc1N1C=CN(C2CCCCC2)[C@H]1C.Cc1cc(C(C)C)ccc1N1C=CN(c2c(-c3ccccc3)cccc2-c2ccccc2)[C@H]1C |
144,494,681 | C=C/C(=C\C=C\OCCNCCN(CC)c1ccccc1F)CCCCC(=O)C#N.CC |
10,331,400 | N/C(=N\CCc1cnc[nH]1)Nc1ccccc1 |
100,614,642 | Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1-c1ccccc1Cl |
129,372,241 | CC[C@@H]1C[C@@H]1CBr |
96,931,633 | C[C@H](c1ccc(Br)cc1)N1CCCC1 |
155,170,970 | CC(C)Oc1c[nH]c2nc(-c3cccc(-c4cnc5c(Cl)cc(-c6c(-c7ccccc7)nc7[nH]ccc(=O)c7c6O)cc5c4)c3)c(-c3cc(Cl)c4ncccc4c3)cc2c1=O |
94,811,992 | NC(=O)[C@H](NC[C@H]1CCCN(Cc2cccs2)C1)c1ccccc1 |
167,587,525 | CCCN([B]C=O)[C@H](CC(=O)c1nc(C)cs1)C(C)C.CCCc1csc(C(=O)C[C@H](C(C)C)N(C)[B]C=O)n1 |
97,521,575 | CCC1=N[C@@]2(CC[C@@H]3CN(Cc4cccc(Cl)c4)C[C@@H]32)C(=O)N1C |
95,876,301 | CCCN1CC2(CCN(C)CC2)C[C@H]1C(=O)NCc1nnc(CC)o1 |
144,182,511 | CC.CCC.Cc1cc(C)c(B(c2ccc(B(O)O)cc2)c2c(C)cc(C)cc2C)c(C)c1 |
137,385,562 | COC(=O)C1=C(CN2CCN3C(=O)N(CC#Cc4ccc(S(C)(=O)=O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl |
24,962,681 | CC(C)(C)c1cc(N)n(-c2nc(C(F)(F)F)nc(-c3ccccc3)c2-c2ccccc2)n1 |
156,570,997 | C=N/C=C\C=C(/C)c1nc2cc3c(cc2nc1C)C1CNCC3C1 |
130,352,507 | CC1=NC=C(N2C(=O)c3ccc(C)cc3C2=O)NC1C |
137,638,282 | Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CN3CCC2CC3)c2ccc(C#N)cc2)cc1 |
87,678,543 | O=C(O)C[C@@H]1CCN(Cc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccc(C(F)(F)F)cc2)C1 |
134,395,338 | CC[C@H]1OC(=O)[C@H](C)C(C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(N5CCCS5(=O)=O)cc4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
44,606,307 | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCCN)NC1=O |
126,016,266 | Cc1ccccc1NC(=O)COc1ccc(/C=N\NC(=O)c2ccc(Cl)cc2Cl)cc1 |
97,846,964 | CCc1nnc2n1C[C@H](N[C@H](C)C(=O)NCCC1=CCCCC1)CC2 |
158,505,482 | C[Si](C)(C)CCOCn1nc(-c2ccnc(N3CCOCC3)c2)c2cc(O)ccc21.C[Si](C)(C)CCOCn1nc(-c2ccnc(N3CCOCC3)c2)c2cc(OCCO)ccc21 |
142,962,251 | COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1I |
265,727 | O=c1c(O)c(-c2ccc(-c3oc4ccccc4c(=O)c3O)cc2)oc2ccccc12 |
121,268,848 | Cc1cc(N2C(=O)c3c(C4CC4)nn(CC(O)C(F)(F)F)c3C2c2ccc(Cl)cc2)cn2c(C)nnc12 |
156,080,915 | CC(C)OC(C)(C)CC(C)(S)C(=O)C(C)(C)OC(C)(C)CC(C)(S)OC(C)(C)C(=O)C(C)(C)CC(C)(S)OC(C)C |
99,725,949 | Cc1c(Br)ccc(NC(=O)[C@H]2[C@@H]3C[C@H]4[C@H]2C(=O)O[C@H]4C3)c1C |
161,937,845 | CC(C)(C)OC(=O)N1CCC(O)C1.CC(C)(C)OC(=O)N1CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.O=C(O)[C@](O)(c1ccccc1)C1CCCC1 |
139,520,023 | O=C1N(Cc2ccc(-c3ccc(=O)[nH]c3)cn2)CCN1C[C@H](O)CN1CCc2ccccc2C1 |
97,960,661 | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)OC(C)(C)C |
165,407,622 | CC(=O)N1CC2=C[C@]2(C(=O)N(C)[C@H](C(N)=O)C(C)C)C1 |
161,055,995 | Cc1c(C2CCCN2)ccc(O)c1O |
141,528,071 | COC(C(=O)C1CC1)N1CCc2sc(OC(C)=O)cc2C1 |
154,271,718 | CCCCC(C(=O)NO)N1C(=O)C(O)=C(F)C1c1cccc([N+](=O)[O-])c1 |
139,858,309 | C/C=C/COc1cc(F)c(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1 |
19,854,985 | CC(C)(C)OOOC(=O)c1ccc(Cl)cc1Cl |
140,502,851 | O=C(c1cc(-c2ccccc2)nc2ncccc12)N(Cc1ccccc1)CC1CCCCC1 |
156,793,382 | CC.CO[C@H](C)c1cc(-c2cccnc2C)cn2cc(C)nc12 |
980,599 | Cc1[nH]nc2c1[C@@H](c1ccc(-c3c(Cl)cc(Cl)cc3Cl)o1)C(C#N)=C(N)O2 |
161,409,623 | C=C(CCCCCCCC)C(=O)O[C@@H]1C[C@H](O)[C@H](C/C=C\CCCC(=O)OC(C)C)[C@H]1/C=C/CCCCCC.C=C(CCCCCCCC)C(=O)O[C@@H]1C[C@H](O)[C@H](C/C=C\CCCC(=O)OC(C)C)[C@H]1CC[C@@H](O)CCc1ccccc1.C=C(CCCCCCCC)C(=O)O[C@H]1C[C@@H](O)[C@H](/C=C/C(F)(F)COc2ccccc2)[C@H]1C/C=C\CCCC(=O)OC(C)C.C=C(CCCCCCCC)C(=O)O[C@H]1C[C@@H](O)[C@H](/C=C/CCCCCC)[C@H]1... |
68,790,916 | O=C(O)c1cc(=O)n(CCN2CCOCC2)c(=O)n1COCc1ccccc1 |
157,161,133 | C1C2C3C4C5C6C7C8CC9C%10C%11C%12C%13C%14C%15C%16C%17C%18C%19C%20C%21C%22C%23C%24C%25C%26C%27C%28C%29C%30C%31CC%32C%33C%34C%35C%36C%37C%38CC%39C%40C%41C%42C%43C%44C%45C%46C%47C%48C%49C%50C%51C%52C%53C%54C%55C%56C%57C%58C%59C%60C1C21C32C43C54C65C76C89C%107C%118C%129C%13%10C%14%11C%15%12C%16%13C%17%14C%18%15C%19%16C%20%17C... |
126,095,594 | Cc1c(C(=O)O)cccc1-c1ccc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)o1 |
32,912,597 | COc1cc(CN(C)C(=O)Cc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1 |
11,776,761 | N[C@@H](Cc1c(-c2ccccc2)o[nH]c1=O)C(=O)O |
70,574,983 | CCCc1ccc(C(N)=O)c(OC(=O)CN)c1-c1ccccc1 |
160,572,176 | CCOC(=O)c1ccc(O)cc1.CCOC(=O)c1ccc(OC2CCN(C)C2)cc1.CN1CCC(O)C1.CN1CCC(Oc2ccc(C(=O)O)cc2)C1 |
6,465,087 | O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 |
7,596,718 | CCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(=O)NCc3cccnc3)c12 |
146,254,727 | CC(C)Oc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCOCC4)c3c2)c1 |
124,329,778 | Cc1s/c(=N\C(=O)c2ccccc2Cl)n(C)c1-c1ccccc1 |
126,251,409 | CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)C1=O |
71,721,798 | Cc1nc2ccc(Nc3nc4c(-c5ccc(CN6CCOCC6)cc5)nccn4n3)cc2[nH]1 |
89,031,255 | CC(OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)OC(=O)CNC(=O)NCCCON(O)O |
144,920,633 | C=Nc1cc(C(=O)N(CCC(=O)OC(C)OC(=O)OC(CC)CCC)c2ccccn2)ccc1N(C)CCNc1ccc(/C(N)=N/C(=O)OCCCCCC)cc1.CC |
168,093,012 | CCC(CC)(CCCCCN1CCC[Si]1(C)OC)[Si]OC |
155,767,815 | c1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1 |
148,568,920 | COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H](C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N |
68,623,001 | COCCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CNC(=O)C(C)(OC)C1CCCCC1)C(C)C |
71,208,718 | O=C(NC(c1ccccc1)c1c[nH]c2cc(Cl)ccc2c1=O)c1ccc(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)cc1 |
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