CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
137,447,556 | C=c1c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2c(=C)n1-c1cc(C)cnc1OC |
17,157,933 | Cn1nnnc1SCCNCC1CCCCC1 |
160,009,993 | Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCC(=O)N2CCN(c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)CC2)C(C)(C)C)cc1 |
13,408,232 | O=C(c1ccc(Cl)cc1)c1cccc2c1NCC2 |
124,874,406 | O=C(NC[C@H](c1ccco1)N1CCSCC1)C(=O)Nc1cccc(C(F)(F)F)c1 |
125,055,436 | COc1cccc(CN(C(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 |
97,215,417 | Cc1noc(C)c1C[C@H](C)C(=O)N[C@H](C)Cc1ccc(N(C)C)cc1 |
62,462,648 | CCC1COC(C)CN1C(C)CCCN |
71,252,491 | CCc1cnc(N2CCN(C(=O)c3ccc(N4CCNC4=O)nc3C)CC2)c(C)c1 |
8,472,778 | C[C@@H](C(=O)Nc1ccccc1C#N)N1CCc2ccccc2C1 |
69,993,662 | CC(Cl)/C(=C(\c1ccccc1)c1ccc(OCCO)cc1)c1ccccc1 |
129,287,122 | CC(C)Cc1c[nH]c2c1CCCN2 |
170,005,063 | C=Nc1oc2ccc3ccccc3c2c1/N=C/Cc1cccc2oc3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c12 |
141,223,058 | NC(=O)C(CCO)N1CCCc2cc(Cl)ccc21 |
118,202,179 | CCOP1(=O)OC(CC(=O)N(C)C)c2cccc(C)c21 |
161,795,193 | c1ccc(-c2ccc(-c3ccc(N(c4cccc(-c5cccc6c5oc5ccccc56)c4)c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc(-c2ccc(-c3cccc(N(c4cccc(-c5cccc6c5oc5ccccc56)c4)c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)c3)cc2)cc1 |
70,226,322 | CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2 |
44,193,039 | Cc1ccc(CN2Cc3ccc(OCC(=O)CO)cc3C2=O)cc1 |
87,976,742 | CCC(OC)(C1=[C-]CC=C1)c1ccccc1.[Cl-].[Cl-].[Ti+3] |
59,662,434 | COc1ccc(Nc2ccn3ncc(-c4ccc(C)c(C)c4)c3n2)cn1 |
17,779,368 | CCOC(=O)c1ccc(OC)c(O)c1Br |
53,044,265 | CCCCn1c(CN(C)C(=O)c2ccco2)nc2ccccc21 |
145,240,022 | CC(C)(C)SNC1(c2ccc3c(CCCCOPI)c(Cn4c(=O)n(C5CC5)c5ccncc54)ncc3c2)COC1 |
156,933,856 | CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
68,062,606 | COc1ccc(CC(=O)NCCc2ccc(C3=CCCCC3)c(OC)c2)cc1OC |
129,096,410 | C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCC[C@H]3c3ncc(-c4ccc(C)c(F)c4)[nH]3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OCC(=O)C(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
70,262,686 | c1ccc(CN2CCC(CCNCC3CCCCC3)CC2)cc1 |
7,573,821 | CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccccc2)c1 |
164,523,784 | NC1(C(=O)OCC2CC2)CP1(=O)Oc1ccccc1Oc1c(F)c(F)c(F)c(F)c1F |
67,107,780 | O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(O)ccc1Br |
89,935,882 | COCn1cc(COC(=O)OCC(O)COC(=O)C(C)C)nn1 |
130,446,706 | CC[C@H](C(=O)Nc1cnc(Oc2cccc3c2C(C)(C)CO3)nc1)N(C(=O)O)C(C)(C)C |
129,123,217 | c1ccc2c(c1)cc(-c1ccc(-c3nc4ccccc4c4c3ccc3c5ccccc5oc34)cc1)c1ccccc12 |
58,684,344 | CN(CCN)c1ccncn1 |
157,556,317 | c1cc2ccnn2nn1.c1cc2ccnn2nn1.c1cc2cncnn2n1.c1cc2cncnn2n1.c1cc2cnncn2n1.c1cc2cnncn2n1.c1cc2ncsc2nn1.c1cc2scnc2nn1.c1ccn2ncnc2c1.c1cn2nccc2nn1.c1cn2nccc2nn1.c1cn2ncnc2nn1.c1cnc2scnc2n1.c1cnn2nccc2n1.c1cnn2nccc2n1.c1cnn2ncnc2n1.c1nc2cnncc2s1.c1nc2cnncn2n1.c1ncc2ncnn2n1.c1ncc2ncsc2n1.c1ncc2scnc2n1.c1ncn2nccc2n1.c1ncn2nccc2n... |
68,384,245 | Cc1cc(-c2ccc3ncc(N4CCOCC4)nc3c2)cc(C)c1C(C)O |
765,915 | CCc1ccccc1NC(=O)c1cccc(Br)c1 |
166,815,334 | CN1CC(C)(C)CC2CCC1C2 |
140,436,464 | C[C@@H]1[C@H](NC(=O)c2ccc(-c3cc(Cl)cc(Cl)c3)n2C)C2CCN1CC2 |
69,682,435 | COc1ccc2ncc(Cl)c(CCC[C@H]3CCN(CCSc4sccc4F)C[C@H]3C(=O)O)c2c1 |
53,222,881 | Cc1ccc(F)cc1-c1cccnc1C(=O)O |
154,082,902 | C=C(C)C(=O)OCCOC(COC(=O)O)OOC(C)(C)C |
39,920,720 | O=C(CN1C(=O)C(=O)N(C2CC2)C1=O)Nc1ccc(OC(F)F)cc1 |
14,596,284 | CC(C)CCOP(C)(=O)CC[C@H]1C(=O)OCN1C(=O)OCc1ccccc1 |
58,797,396 | COC(=O)[C@@H](Nc1nc(CNC(=O)C2CCCCC2)nc2ccccc12)C(C)C |
15,407,915 | CO[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C |
102,545,835 | Cc1cc(N2CCCc3ccccc32)ncc1CCO |
19,602,891 | COC(=O)COc1ccc(N2CCN(OCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1 |
141,660,669 | CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)OCc2ccccc2)CC1)C(O)COc1c(F)c(F)cc(F)c1F |
4,293,187 | O=C(Nc1cc(F)ccc1F)OCc1ccccc1F |
21,471,773 | CCc1c(CCN2CCC(c3cc4ccc(F)cc4s3)CC2)sc2c1CN(C(C)=O)CC2 |
156,179,606 | CCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNS(=O)(=O)Cc1nocc1C |
86,275,626 | CC(C)CCN(CCC(C)C)c1ccc(O)c(O)c1 |
156,649,738 | C=C.C=C1C(=C)C(CC)(CCCC)C(=C)N1Cc1nc2ccccc2n1[NH].CC.CN.CS.[CH].[Y] |
169,728,590 | CC1(NC(=O)c2cnc3c(c2)c(C(C)(C)O)nn3-c2cccc(OC(F)(F)F)c2)CS(O)(O)C1 |
146,545,758 | COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(CC(=O)O)cc(Cl)c1OC |
40,455,752 | COc1cccc2c1OC[C@@H]1COc3c(c(=O)n(C)c(=O)n3C)[C@@H]21 |
144,402,603 | C=C/C=C\C(=C)c1c(C)c(C(C)(C)C=C(C)C)nn1C.CC |
375,152 | COc1cc(CO)cc2c1[nH]c1ccccc12 |
169,252,366 | CC(C)[C@]1(CO[Si](C)(C)C(C)(C)C)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C |
20,042,246 | CC(C)C1(c2ccccc2O)Sc2cc(Cl)ccc2N(C)C1=O |
140,202,530 | CCc1cccc(C(O)C(F)(F)C(F)(F)C(F)(F)F)c1 |
89,651,605 | Cc1[nH]c(Cn2ccc(-c3cc(Cl)ccc3-n3cnnn3)cc2=O)nc1-c1ccc(NC(=O)O)cc1 |
162,256,237 | c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc5sc6ccccc6c5cc43)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)n2)cc1 |
141,103,418 | OCCNCCn1nnc2ccccc21 |
159,073,898 | CC1c2cncnc2CN1C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n2cccn2)cc1.CC1c2ncncc2CN1C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n2cccn2)cc1.CCOc1cc(F)ccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccncc3C2)cc1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2cnc(N)nc2C1(C)C)c1ccc(-n2cccn2)cc1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1... |
167,266,212 | C/C=C\C1=C(C=S)CCC(C(C)C)C1 |
89,408,802 | Cc1c(C)n(-c2ccccc2)c2cc3c(cc12)-c1ccc(/C=C/c2ccc(N(c4ccccc4)c4cc5ccccc5c5ccccc45)cc2)cc1C3(C)C |
28,840,535 | COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O |
68,116,044 | CCCCCCCCc1ccc(-c2ccc(OC(=O)OC(CCCC)C(F)(F)F)c(F)c2F)cc1 |
134,787,383 | Cc1ccc(C(=O)N2CCn3c(nnc3C3CCNCC3)C2)cc1 |
66,941,054 | NC(=O)c1cc2c(s1)CC=CC=C2 |
70,368,846 | COC(=O)c1cn([C@H](CNC(=O)OC(C)(C)C)C2c3ccccc3CSc3ccccc32)c(C(=O)OC)c(OCc2ccccc2)c1=O |
147,287,246 | CN1C2CC(O)C3CC321 |
89,482,320 | COC(=O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](C(c2ccc(Cl)cc2)C2CC2)NC1=O |
117,999,348 | COCC(CO)OS#P |
140,106,113 | COCCOCc1nnc(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)o1 |
169,215,253 | CC.Fc1cc(Cl)c2nc(CN3CC4(C3)CN(CC3CCC(F)(F)CC3)C4)[nH]c2c1 |
145,986,289 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)[C@@H](N)CC(C)C |
92,220,896 | CC/C=N\N=c1/scc(-c2ccc(Cl)cc2)n1-c1ccccc1 |
121,273,984 | CC(C(F)(F)F)C1(C)C(C)C1(C)C |
123,140,665 | CC1(C)c2cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc3ccc4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc1c4c23 |
59,197,468 | CC(C)COC1C2CC3C(=O)OC1C3C2 |
89,712,433 | c1ccc2c(-c3nc(-c4ccc(-n5c6ccccc6c6c7ccccc7c7sc8ccccc8c7c65)cc4)nc4cccnc34)cccc2c1 |
69,606,023 | CC(=O)OC(CCN(CCC(C)C)C(=O)O)c1cccs1 |
9,551,462 | CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1 |
3,590,512 | Cn1c(-c2cccc(Br)c2)cnc1NCc1cccc(Cl)c1 |
166,134,493 | c1ccc(N(c2ccccc2)c2ccccc2-c2ccc3oc4ccccc4c3c2-c2ccccc2N(c2ccccc2)c2ccccc2)cc1 |
69,922,716 | NC1CCC(N(c2ccnc3cc(Cl)ccc23)c2ccnc3c(C(F)(F)F)cccc23)CC1 |
3,288,876 | Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cc(C)cc(C)c4)cc3n2)cc1 |
21,326,469 | COC(=O)COC(=O)C(C)c1ccc(O)cc1 |
161,089,340 | COC(=O)[C@@H](N)Cc1ccc(C2=CCN(S(C)(=O)=O)CC2)cc1.COC(=O)[C@@H](N)Cc1ccc(C2=CCNCC2)cc1 |
71,282,642 | C[Si]1(C)CCCN1C1CCCOC1=O |
23,276,242 | CC1=CCC2C(C1)c1c(O)cc(NS(C)(=O)=O)cc1OC2(C)C |
152,756,920 | [H]/N=C(\O)C(C)(C)Br |
157,041,640 | CC(=O)Nc1cc(Oc2ccc3nc(C)n(C)c3c2)ccn1 |
52,443,283 | CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(C(=O)OC(C)(C)C)CC2)=C1C(=O)OC |
25,671,928 | C=CCn1c(SCC(=O)N(CCC)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccccc1OC |
144,261,780 | CC[C@H]1CN(Cc2ccc(CCCn3c4nc(=O)[nH]c(=O)c-4nc4cc(C)c(C)cc43)cc2)C[C@@H](C)O1 |
20,288,090 | c1ccc(CN2CCN(NC3C4CC5CC(C4)CC3C5)CC2)cc1 |
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