CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
126,286,635 | CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(I)c1 |
29,224,639 | CCCOc1ccc(Br)cc1CN[C@@H](C)c1ccccc1 |
21,713,505 | CCC(=O)CCC(=O)Oc1c(C)c(C)c(C)c(C)c1C |
140,026,277 | CC(C)COc1ccc2c(c1)CC[C@@H]2N1C(=O)C=CC1=O |
1,676,515 | Cc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)c2)cc1 |
167,014,966 | CC(=O)CCC(C=O)C1C(=O)c2cccc(NCCOCCOCCC(=O)OC(C)(C)C)c2C1=O |
135,362,765 | Cc1cc(C(=O)COc2ccc(C(F)(F)F)cc2)c(C)cc1/N=C/N(C)C |
141,356,006 | COc1cccc(OC)c1-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12 |
87,374,348 | CCC(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C(=O)O)c2)c1 |
23,344,962 | CC(=O)OC/C=C(C)/C=C/C=C(\C)C(=O)CC1=C(C)CCCC1(C)C |
58,672,038 | CN(CCCN(CCS)CC(=O)NCCS)CCc1ccccc1 |
145,469,289 | C=C(/C=C\C)[C@H](C)CC(CCc1ccc(CF)cc1)c1ccc(C)c(OC)c1.CC.CC.FF.[H][H] |
16,726,845 | CC(C)(C)[Si](C)(C)OCCN(C#N)c1ccc(NC(=O)c2nccnc2C(=O)Nc2ccc(Cl)cn2)cc1 |
22,867,454 | O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(C=Cc3ccccc32)CC1)OCc1ccccc1 |
21,986,867 | Cc1cc(SCC=C(c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(-c3ccc(Cl)cc3)cc2)ccc1OCC(=O)O |
157,981,450 | CC(C)(C)Nc1ncc(C#N)c(N[C@@H]2CCC[C@](C)(O)C2)n1.CC(C)CCNc1nc(NC2CCC(O)CC2)ncc1C#N.CC(C)CNc1nc(NC2CCC(O)CC2)ncc1C#N.CCC1CCC(Nc2ncc(C#N)c(C[C@@H]3CCC[C@H](O)C3)n2)CC1.CCOC1CCC(Nc2ncc(C#N)c(N[C@@H]3CCC[C@](C)(O)C3)n2)CC1.CN(C)C(=O)C1CCC(Nc2ncc(C#N)c(N[C@@H]3CCCOC3)n2)CC1.N#Cc1cnc(NC2CCC(O)CC2)nc1CC12CC(C1)C2.N#Cc1cnc(NC2C... |
70,885,502 | CC(C)(C)C1=CCC(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(N(C4=CCC(C(C)(C)C)C=C4)c4ccccc4)cc4c2N3c2ccccc2C4(C)C)C=C1 |
167,439,690 | CC(=O)Nc1cc(Nc2nc(S(C)(=O)=O)cc3c2CCCO3)c(-c2ccn(C)n2)cn1 |
52,511,465 | O=C(NCc1ccco1)c1cccc(N2NC(=O)[C@H]3CC=CC[C@H]3C2=O)c1 |
7,160,877 | O=C(O)C1=NO[C@H]2CCCCCC[C@H]12 |
165,117,342 | Cc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5cccnc5)C4)cc3)n2)cc1 |
125,782,793 | Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc3c(c2)OCO3)c2cc(Cl)ccc2C)cc1 |
19,430,966 | CCOc1ccc(-c2ccc(O)c(F)c2F)cc1 |
16,320,624 | Cn1c(=O)c2c(ncn2CC(=O)NCc2ccccc2CN2CCOCC2)n(C)c1=O |
66,713,799 | COc1c(C(=O)O)ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1C |
11,550,195 | CNC(=O)CCN(C)CCC(=O)NC |
128,984,696 | CCc1cc(C(=O)N[C@@H]2CC(=O)N(C)[C@H]2c2cccnc2)n[nH]1 |
81,387,813 | C[C@H](NCc1cnn(C)c1)C1CCCCC1 |
87,549,804 | O=c1ccc2c(=O)cc[nH]c2[nH]1.O=c1ccc2c(=O)ccoc2[nH]1 |
85,090,309 | Cc1ccccc1SN1C(=O)c2ccccc2C1=O |
160,278,980 | CCC(C)OC(=O)Nc1ccc(NC(C)=O)cc1.CCC(C)OC(=O)Nc1ccccc1NC(C)=O.CCC(C)OC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.CCC1CC(C)OC(c2cc(C(=O)NC)ccc2Cl)O1.CCC1CC(C)OC(c2cc(C(=O)OC)ccc2Cl)O1.CCC1CC(C)OC(c2cccc(OC)c2)O1.CCC1CCOC(c2ccc(NC(C)=O)cc2)O1 |
170,173,910 | C[C@@H](Nc1ccc(Cl)nc1C(=O)O)c1cc(Cl)cn2c(=O)c(Cl)c(N3Cc4ccccc4C3)nc12 |
142,810,380 | CN(C)C(=O)c1cccc(NC2=C(NC3CCCC[C@H]3OCc3ccccc3)C(=O)C2O)c1O |
24,996,984 | CC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1cccc(-n2cncn2)c1 |
139,682,358 | CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc4cc(O)c(O)cc4[nH]3)CS[C@H]12)c1csc(N)n1 |
46,221,578 | N#CC1(C#N)C(c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2C1c1ccc(OC(F)(F)F)cc1 |
31,861,320 | NC(=O)Cc1ccc(NC(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)cc1 |
126,379,066 | CCOc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(Br)c1OCC |
165,098,328 | CC(O)C(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CC1CCCC1Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)C(CO)P(=O)(O)O)[C@@H](O)[C@H]1O.CCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O |
142,146,831 | C=CC.CC.CCNc1c(C)cccc1C |
93,100,640 | CCCCNC(=O)N[C@@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)[C@H](C)CC |
45,267,104 | CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3cccc4cccnc34)cc2)NC(=O)c2ccccc2)CC1 |
58,667,916 | CS[C@H]1O[C@H]([C@H](NC(=O)C2CC[C@H](CCCF)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O |
140,929,202 | CC(C)N1CC2CCCC(C1)N2C(=O)C1CSC1 |
10,263,701 | O=C(Cl)CCCCCOCc1ccccc1 |
51,665,648 | CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl |
40,259,995 | NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)ccc1F |
124,750,021 | Cn1nc2c(c1C(=O)NC[C@H](c1ccccn1)N1CCOCC1)CCCC2 |
142,794,827 | C=CC(O)CCCCCCCC(C)(C)CCCC(C)(C)C |
20,092,076 | CCCCCCCCc1ccc(-c2ccc(CCCCC)cc2)nn1 |
100,339,470 | CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1 |
2,173,025 | Cc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 |
134,419,949 | C=C/C=C\C(=C/C=C)CSC(C)CC(C)C |
123,369,635 | CCCOc1ccc(-c2ncc(C(C=O)=[N+]=[N-])cn2)c(C(F)(F)F)c1 |
23,405,011 | COCCCOC(=O)C(C)(C)OCC1CCCCCC1OC(C)(C)C(=O)CCCCCCC(C)=O |
97,941,986 | COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)CCl)cc1 |
87,535,065 | O=C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)O |
5,962,669 | CC(C)=CCC/C(C)=C\CN(C)C |
58,969,429 | c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(-n6c7ccc(-c8ccccc8)cc7c7cc(-c8ccccc8)ccc76)cc5)cc4)cc3)cc2)cc1 |
58,181,232 | CC(C)(C)OC(=O)N1CC2CC1CN2c1ccc(I)cc1 |
154,334,055 | CC(C)Oc1ccc(OCC(=O)O)cc1 |
13,891,076 | CC(C)CC1NC(=O)OC1CCSC(C)C |
58,104,112 | CC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(OCc3ccccc3)cc2n1Cc1ccccc1 |
56,758,659 | O=C(CN1CCc2onc(-c3ccc(Cl)cc3)c2C1)NCc1ccco1 |
57,894,140 | CCc1ccc(Oc2cc(F)cc(Oc3ccc(CCC(=O)O)c(C)c3)c2)c(Cc2ccccc2)c1 |
2,139,979 | CCCC[C@@H](CC)CN1C(=O)/C(=C/c2ccccc2)SC1=S |
132,269,389 | CC1CC(C(=O)O)c2ncc(-c3cc(Cl)ccc3NC(=O)OC(C)(C)C)cc21 |
88,018,341 | CCC(CC)ON(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 |
70,960,265 | c1ccc2nc(N3CCN(CC4CC4)CC3)ccc2c1 |
57,847,066 | CCOC(=O)c1ccc(NCCO[Si](C)(C)C(C)(C)C)cc1 |
125,928,399 | CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3c(OC(C)C)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(F)cc1 |
139,815,736 | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(OC(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
4,748,277 | Cc1nn(C)c(C(=O)NNC(=S)Nc2ccc(F)cc2)c1[N+](=O)[O-] |
168,275,667 | COc1cc(C(=O)Nc2ccc3oc4ccccc4c(=O)c3c2)cc(OC)c1OC |
165,378,590 | CC(C)N1Cc2c(cc(N(C)C3CCNC3)cc2C(F)(F)F)C1=O |
67,438,181 | C1=CC2=CN=C(c3ccccc3)C2=C1 |
156,491,548 | CC(C)(C)OC(=O)NC1Cc2cscc2C1 |
163,694,049 | CC1=CC[C@H]2CC1CC(C(O)C(C#N)C(=O)O)C2C |
277,675 | O=C(O)CC(=O)c1ccc(I)cc1 |
154,620,929 | CC(C)(C)c1c[c-]c(-c2cc(-c3ccc(P(=S)(c4ccccc4)c4ccccc4)cc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.[Au+3].[c-]1ccc(N(c2ccccc2)c2ccccc2)cc1 |
21,184,929 | CCCCC(CC)C(=O)C(C)(C)CCC(C)(C)C(=O)C(CC)CCCC |
15,829,214 | CCOc1ccc(-c2c(C(=O)C(=O)Nc3ccc(C)cc3)c(C(=O)OC)nn2-c2ccc(C)cc2)cc1 |
31,672,316 | CS(=O)(=O)N1CCN(C(=O)COc2ccc(F)cc2)CC1 |
100,532,075 | COc1cccc(C(=O)NCC2(c3cccc(C)c3)CCOCC2)c1OC |
68,877,797 | CC(=O)/C=C1\Sc2ccc(OC(C)=O)cc2N1Cc1cccc(C)c1 |
11,046,081 | CC(C)OC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C |
161,036,231 | CNC1CCC(C)CN(CC2CCCCCO2)C1=O.CNC1CCC(C)CN(CC2CCCCO2)C1=O.CNC1CCC(C)CN(CC2CCCO2)C1=O.CNC1CCC(C)CN(CC2CCCOC2)C1=O.CNC1CCC(C)CN(CC2CCCS2)C1=O.CNC1CCC(C)CN(CC2CCO2)C1=O.CNC1CCC(C)CN(CC2CCOC2)C1=O.CNC1CCC(C)CN(CC2CCSC2)C1=O.CNC1CCC(C)CN(CC2CO2)C1=O.CNC1CCC(C)CN(CC2COC2)C1=O |
168,187,039 | O=C(NC1NNc2ccc(Cc3cc(F)cc(F)c3)cc21)c1ccc(N2CCN(C(=O)CN3CCC(c4ccc(NC56CC(C5)C(=O)NC6=O)cc4)CC3)CC2)cc1NC1CCOCC1 |
156,080,926 | Cc1ccccc1Cc1ccc(CCCC/N=C/N)cc1 |
155,720,850 | C=CC(C)C1CC=C(/C(N=C)=N/Nc2ccc(OC(F)(F)C(F)(F)F)cc2)CC1.CC.CC(C)c1ccccc1N1CSCC1=O.CCC |
98,378,769 | CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(F)c2)cc1 |
143,941,846 | O=c1c2cc(Cl)c(Br)cc2ncn1CC1(CC2NCCC[C@H]2O)CC1 |
50,826,259 | CC(C)c1nc2c(c(=O)n1CC(=O)Nc1cccc(F)c1)CCN(Cc1ccccc1)C2 |
2,997,038 | CCN(Cc1nc(-c2ccccc2)no1)C(=O)Nc1ccc(C)cc1 |
49,779,061 | CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)CCc1c-2[nH]c2ccc(Br)cc12)c1ccccc1 |
45,861,491 | CCOC(=O)c1sc2nc(C)nc(Sc3nnc(-c4cc(C)cc(C)c4)o3)c2c1C |
91,830,097 | Cc1ccccc1NC(=O)CCN(C)CCc1nc2ccc(Cl)cc2[nH]1 |
88,805,532 | CCCCC(C)CNC(=O)C(N)=O |
144,058,866 | CC(c1ccc(Oc2ccc(CC(=O)O)cc2)cc1Cl)C(c1ccc(N(C)C)c(N(C)C=O)c1)C(F)(F)F |
144,521,804 | CC(C)(C)CC1CC(C(C)(C)C)CC1c1ccc2c(c1)CCc1ccc(C(CC(C)(C)C)C(C)(C)C)cc1CC2 |
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