CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
92,980,907 | CC(C)(C)OC(=O)N1CCC[C@]12C(=O)OC2(C)C |
143,674,868 | C=C(NCC(=O)CCCC(CC)N1CCC(c2ccccc2)CC1)c1ccc(C)cc1C |
156,314,384 | COc1c(N2CCC(C)CC2)ccc2c(=O)c(C(=O)O)cn(C3CC3F)c12 |
136,867,471 | Cc1ccc2c(c1)c(/N=N/c1nc3ccccc3s1)c(O)n2C1CSC1 |
59,509,831 | CCC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2)cc1 |
70,581,826 | C=O.CCCCCCCCCCCCCCCc1cccc(O)c1 |
167,450,782 | CCOc1ccc(-c2cnc(Oc3ccccc3)c(C(=O)OC)n2)cc1 |
126,703,542 | N#Cc1cc(O)cc(/C=C/c2ccc(F)cc2)c1 |
160,165,798 | CCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.CCOCCOCCN |
117,676,673 | CS(=O)(=O)N1CCN(c2ccc(N3CCN(OC(=O)NC4[C@@H]5CC6C[C@H]4CC(O)(C6)C5)c4ccccc43)cc2)CC1 |
117,886,077 | c1ccc(-c2ccc(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4c5oc6ccccc6c5ccc43)cc2)cc1 |
154,692,620 | CC1(C)c2cccc3c4cccc5c4c4c6c(n(-c7nc(-c8ccccc8)c8ccccc8n7)c7ccc1c(c23)c67)=CCC4N5c1ccccc1 |
95,891,899 | CN(C)Cc1ccc([C@H]2CCCCN2Cc2cnc(N(C)C)s2)cc1 |
156,988,253 | CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCc1oc(CCCCC)c(C)c1C |
161,524,491 | CC(C)[C@@H]1NC(=O)[C@H](C)C/C=C/COc2ccc(F)c(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@@H]1NC(=O)[C@H](C)CCCCOc2ccc(F)c(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CO[C@@H]1CC/C=C/c2cccc(c2)C2CCCCN2C(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C.CO[C@@H]1CC/C=C/c2cccc(c2)C2CCC... |
141,754,688 | CCCCOC(=O)c1cc2nc3ccc(C)cc3n2cc1C |
129,155,396 | Cc1cc(N(P)C[C@H]2CO2)c(C)c2c3c(ccc12)CCO3 |
155,142,150 | FC(F)(F)OOC1CCN1OCc1ccccc1 |
152,708,178 | FC(F)(F)c1ccc(OCCC2CC2)cc1 |
54,102,392 | CCC#CCC(C)C(O)C=C[C@H]1[C@H]2CCC(C=CCCC(=O)O)=C[C@@H]2C[C@H]1O |
2,334,713 | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccco1 |
145,428,638 | COCl.Nc1cccc(O)c1 |
135,197,163 | CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOC(CC(C)(C)c4ccc(C(=O)NS(=O)(=O)c5cccc(N)n5)c(N5CCC(C6CCOCC6)C5(C)C)n4)C3)C2(C)C)n1 |
158,900,546 | NC1=NC2(CO1)c1cc(CC(=O)c3ccc(Br)cn3)ccc1OC1CCCC[C@H]12 |
27,559,437 | COc1cccc([C@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)c1OC |
56,922,223 | Cc1nc(Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cc(-n2ccnc2)n1 |
146,574,650 | S=c1nc2c(ncn2C2CCCO2)c(Nc2cccc(Br)c2)[nH]1 |
70,243,787 | CN(C)c1ccc(-c2ccc3cnc(-c4ccc(N(C)C)cc4)nc3n2)cc1 |
56,828,597 | O=S1(=O)c2ccccc2N=CN1Cc1ccccc1Br |
125,497,950 | CC(C)Sc1c(C(F)(F)F)ccc(C(=O)O)c1C(C)C |
56,687,758 | CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C/c4ccco4)C(=O)O3)cc2)cc1 |
59,273,397 | NCC(OB(c1ccccc1)c1ccc(CO)cc1)c1ccccc1 |
161,439,675 | C=C1C=CC=CN1C.C=C1N(C)c2sccc2N1C(C)C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)N1CC(=O)CS1(=O)=O.CC(C)N1CCN(C)C1=O.CC(C)n1c(=O)n(C)c2ccccc21.CC(C)n1cc2ccn(C)c2c1.CC(C)n1cccc1.CC(C)n1ccnc1.CC(C)n1ccnc1.... |
88,228,433 | [B]c1ccc2c(c1)C1(CC(c3cccc(CC)c3)O2)NC(=O)NC1=O |
138,630,770 | CC(C)OC(=O)OCOP(=O)(COC(C)CN1CNc2c1nc(N)[nH]c2=O)OCOC=O |
137,238,142 | CCSC1=NN2[C@@H](c3cc(Br)c(I)o3)Nc3ccccc3[C@@H]2C(=O)N1 |
156,014,740 | CC(C)(O)CNC(=O)c1nc(C(=O)N2CCC(F)(F)CC2)c(-c2ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)c(Cl)c2Cl)s1 |
94,826,884 | O=C1C[C@H](c2ccncc2)CN1 |
71,107,047 | CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCCC1=O |
125,691,481 | CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N[C@H](C)c2ccccc2)cc1 |
54,286,429 | COc1cccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c(-c3ccccc3)c2Br)c1 |
121,433,864 | NCCCCC(C(N)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F |
32,047,574 | CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCSc1ccc(F)cc1 |
133,623,208 | C[C@H]1CC(=O)[C@@H](C)CC1=O |
1,749,388 | CCc1cc(=O)oc2cc(OC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c(Cl)cc12 |
121,393,705 | Cc1c(-c2ccnn2-c2ccc(C#N)cc2)n(C(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1 |
157,534,614 | CC.CC.CC.CC.CC.CC.CC.CC.COC(OC)C1CCN(c2ccc(C3=C(c4ccccc4)COc4cc(C)ccc43)cc2)CC1.COC(OC)C1CCN(c2ccc(C3c4ccc(O)cc4OC[C@@H]3c3ccccc3)cc2)CC1.COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4OC[C@@H]3c3ccccc3)cc2)CC1.COC(OC)C1CCN(c2ccc([C@H]3c4ccc(O)cc4OC[C@H]3c3ccccc3)cc2)CC1 |
44,827,684 | NCC1CCCN(C(=O)C2CC2)C1 |
89,631,125 | CC1CN(C(=O)c2ncn(-c3cccc(Cl)c3)n2)CCN1C(=O)c1cccc2c1OCO2 |
145,412,389 | O=c1nc(Nc2ccc(O)cc2)n(Cc2ccc(Cl)cc2)c2ncn(CCCF)c12 |
121,269,924 | N#CN=S(=O)(CF)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)C(F)C2 |
144,253,065 | O=C(NCCCn1ccnc1)C1=CC(Br)CC=C1O |
89,095,305 | CC1(C)C(N)=N[C@](C)(c2sc(C(=O)NCC3CCC3)cc2Cl)CS1(=O)=O |
160,416,155 | CN1C(=O)N2CCCCC2CC1O |
19,825,142 | CN(C)S(=O)(=O)n1cnc(C(O)c2c(Cl)cc(Cl)cc2Cl)c1 |
121,390,629 | C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC2=C1CCCC2 |
46,041,024 | COc1cc(CN2CCCN(c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)C2=O)cc(OC)c1 |
59,637,329 | COCCOCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F |
143,747,668 | SC1CC1.c1ccc2ncc(Nc3nccc4c3CCNC4)cc2c1 |
170,451,155 | O=C(NC1CCN(c2ccc(-c3cc(OCC(F)F)cn4nc5[nH]ncc5c34)cn2)CC1)c1c(F)cccc1Cl |
146,415,885 | CCC(=O)NC1CC2(CC(NC)C2)C1 |
89,772,277 | C/C=N/C=C(\C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O |
18,323,013 | O=C(O)CC(CC(=O)O)c1cccc(Br)c1 |
146,317,425 | CC(C)(C)OC(=O)NC(CC=CCCC(=O)c1ncco1)c1ncc(-c2ccc(F)cc2)[nH]1 |
138,580,963 | O=C(c1ccccc1C(F)(F)F)c1sc2cc(O)ccc2c1-c1ccc(OCCCN2CC(CF)C2)cc1 |
127,037,619 | O=c1c2c3c(sc2ncn1/N=C/c1ccc(Cl)cc1Cl)CN(Cc1ccccc1)CC3 |
57,117,464 | C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)CCC)c2)C[C@H]1C |
169,194,677 | CCOC1(C)C(=O)N(C)c2cc3c(C)nnc(N[C@H](C)c4cccc(C(F)(F)C(C)(C)O)c4F)c3cc21 |
131,776,460 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC |
164,087,417 | CC1=CC(C)=C(N2[CH]N(C3=C(C)C=C(C)[C@H]3C)CC2)[C@@H](C)C1.[CH].[CH]Cc1ccccc1/C=[Ru]/Cl |
143,213,606 | CC(C)c1cc(S)cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccccc3F)s2)c1 |
68,898,180 | CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2)S1(O)O |
141,361,158 | COc1ccc(CN(Cc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccccc2)cc1 |
70,561,535 | COCCOC1N=C2OCCOC(=O)/C(OC)=C\C(=O)C3N2OCCOC(=O)/C(OC)=C\C(=O)N13 |
129,206,426 | Cc1c(C)n(CCCCl)c2ccc(Cc3cccc(C(=O)Nc4ccc(F)cc4)c3)cc12 |
9,925,385 | N#Cc1ccccc1-c1cc(-c2ccccc2F)cn(-c2ccccc2)c1=O |
118,213,425 | Nc1ncc(-c2cn3nc(C4CC4)nc3c(N3CCOCC3)n2)cn1 |
157,783,277 | CC/N=C(\OOOc1ccc(F)cc1)N(C#N)c1ccccc1 |
141,243,327 | O=C(CSS)OCC1CCC(CO)CC1 |
164,628,895 | CCCCCCCCCCCC/C=C/[C@H](O)[C@@H](C)NC(=O)c1ccc(CCCCCCC)cc1 |
124,858,493 | CCOC(=O)[C@]1(CN)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)CC |
53,018,615 | CCc1ccc(C(=O)N2CCc3c(c(-c4nc(-c5ccccc5F)no4)nn3C)C2)cc1 |
45,783,560 | COCCOc1ccc(-c2noc([C@@H]3CCCN3Cc3cccnc3)n2)cn1 |
164,088,006 | COc1cccc(Nc2nc(N)nc(CCC(C)c3ccccc3)n2)c1 |
117,911,619 | CN1CCC(O)(C#Cc2cccc(-n3nc(C(N)=O)c4cc(-c5cnn(CCO)c5)ccc43)c2)C1=O |
69,958,098 | NC(C(=O)N1CCC[C@H]1CN1CCOCC1)[C@H]1CCCNC1=O |
49,796 | CN(C)C1CCCc2c(OCc3ccc(Cl)cc3)ccc(Cl)c21 |
5,153,187 | Cc1nc(-c2ccc(Cl)cc2)cn1C |
160,839,066 | C.C.C.Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(Oc5ccc(S(=O)(=O)c6ccc(-n7c(-c8ccc(-c9nc%10ccccc%10n9C)cc8)nc8ccccc87)cc6)cc5)cc4)cc3)cc2)cc1.O=C(c1ccc(O)cc1)c1ccc(O)cc1.O=S(=O)(c1ccc(F)cc1)c1ccc(F)cc1.c1ccc2[nH]c(-c3ccc(-c4nc5ccccc5[nH]4)cc3)nc2c1 |
68,616,781 | COc1ccc(-c2cc(=O)n(C)[nH]2)cc1OC1Cc2ccccc2C1 |
162,716,407 | Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2c(n1)N(C)C(=O)N(C1(C)CC1)C2 |
124,800,176 | CO[C@@H]1CCOC2(C1)CN(C(=O)c1ccnc3ccccc13)C2 |
68,197,509 | CC(C)c1ccc(C(=O)NCCc2ccncc2)nn1 |
142,555,912 | C=C/C(C#N)=C\C.N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3ccc(F)cc3)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1 |
67,360,390 | NC(=O)[C@@H]1c2ccccc2-c2c(-c3nc4ccc(F)cc4[nH]3)cccc21 |
97,443,239 | Cn1nccc1-c1ncc(-c2cc(C(=O)NCCc3ccccn3)n(CC3CC3)c2)cn1 |
70,449,947 | CCOC(=O)C1=CN(COC(=O)NC2CCCCC2)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 |
157,622,342 | C=C(C)C(N)=O.O=c1ccc2ccccc2o1 |
153,425,915 | CN(C(=O)OC(C)(C)C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1O[Si](C)(C)C(C)(C)C |
118,136,570 | CC(C)P1c2cc3ccccc3cc2N(C)c2cc3ccccc3cc2[P+](C)(C(C)C)c2cc3ncncc3cc2N(C)c2cc3cncnc3cc21 |
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