CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
7,721,986 | Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2Sc1ccccc1[N+](=O)[O-] |
170,793,789 | CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3cnn(CC(C)C)c3)nc2C1 |
45,785,998 | Cc1ccccc1-c1cc(B2OC(C)(C)C(C)(C)O2)ccn1 |
62,120,966 | Cc1cc(C(=O)O)ccc1-n1cccn1 |
72,884,149 | CCCN1CCc2[nH]cnc2C12CCN(C(=O)C(=O)Nc1ccccc1)CC2 |
90,153,444 | CC/C=C1/C2Cc3ccc(OC)cc3C1(C)CCN2C |
88,487,092 | N#CN1C=C2N(c3ccccc3-c3nnc(-c4nc(-c5ccc(F)cc5)no4)n32)C1Cl |
160,298,225 | CC(C)C[c-]1cccc1.[Br-].[Br-].[Zr+4].c1cc2c([cH-]1)CCCC2 |
75,380,164 | CC(C)(C)c1cnc(SCCOCCO)s1 |
160,488,513 | c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4N(c4cccc5ccccc45)c4ccccc43)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5N(c5cccc6ccccc56)c5ccccc54)cc3)cc2)cc1 |
164,626,703 | O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2noc(C(F)(F)F)n2)cc1 |
59,312,609 | CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OCC4(N)CCOCC4)[C@H](n4ncnc4Br)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O |
100,399,432 | CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccnc3)c2C)cc1 |
143,284,147 | CCCNC(=O)c1nc(Cl)c(N2CCN(C3CCN(C(=O)c4cccnc4N)CC3)[C@@H](CC)C2)nc1N.CCl |
155,246,971 | c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5cccc(-c6nc7ccccc7c7c(-c8ccccc8)c8c(cc67)oc6ccccc68)c5)c5ccccc45)n3)cc2)cc1 |
2,414,175 | COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc(OC)c1OC |
135,152,011 | CN(C)C(=O)/C=C/c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1 |
86,663,147 | C=CCCC(C)=NNc1cc[nH]c(=O)c1 |
142,787,829 | CC[Si](C#Cc1ccc2nnc(CNc3ccnc4ccc(OC)nc34)n2n1)(CC)CC |
119,223,356 | CCC(NC(=O)Cc1csc(-c2ccccc2Cl)n1)C(=O)O |
129,233,651 | C=C(C)CC(C)C(C)(CCC)C(=O)CCC |
164,121,420 | CC1(C)c2ccccc2-c2c(-c3cccc4c5ccccc5n(-c5nc(-c6cccc(-c7ccccc7)c6)nc(-n6c7ccccc7c7ccccc76)n5)c34)cccc21 |
58,777,313 | CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NC2CCC(C(C)(C)C)CC2)=C[C@H](O)[C@@H]1O)C(N)=O |
121,404,695 | CC(C)(CO)SSc1ccccc1CCOP1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(F)[C@@H]2O1 |
141,935,714 | [H]/N=C/c1ccc(OCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccccc12 |
161,644,935 | CC(C)(C)CCc1ccnc(N2CCN(C(C)(C)C)CC2)n1.CC(C)(C)CCc1ccnc(N2CCN(C(C)(C)C)CC2)n1.CC(C)(C)CCc1ccnc(N2CCN(C(C)(C)C)CC2)n1.CC(C)(C)COC[C@@H](O)CN1CCN(C(C)(C)C)CC1.CC(C)(C)COC[C@H](O)CN1CCN(C(C)(C)C)CC1.CC(C)(C)COc1ccnc(N2CCN(C(C)(C)C)CC2)c1.CC(C)(C)Cc1cccc(C(=O)N2CCN(C(C)(C)C)CC2)c1.CC(C)(C)NC1CC(Oc2ccc(OC(C)(C)C)cn2)C1.C[C@... |
136,437,435 | CC(=O)C(O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@](O)(C(C)=O)[C@@H]1Br |
141,392,488 | CCCCCCCCCCCC(CC)CCC(C)CCCCCCl |
71,232,697 | Cc1ccc(N2CCC(Oc3ccn4cc(C(=O)NC5CCNCC5)nc4c3)CC2)cc1 |
929,447 | CC1=NN([C@@H](C#N)c2ccccc2)[C@H](c2ccccc2)C1 |
138,482,884 | CC1CNC(C)C2(C3CCCCC3)N[C@H](C)NN12 |
135,224,592 | CC(C)(C)NCC(=O)N[C@@H]1CCN(C(C)(C)C)C1 |
118,263,199 | CC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCSS(=O)(=O)c1ccc([N+](=O)[O-])cc1 |
137,640,051 | O=C(Nc1n[nH]c2cc(-c3ccncc3)ccc12)C1CC1 |
153,624,941 | O=C(O)c1ncc(Br)cc1N1CCC2(CC1)CC2 |
147,134,132 | CC(C)(C)[n+]1ccn[nH]1 |
5,132,566 | Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(Br)c1 |
90,063,347 | [H]/N=C(\C(C)=O)c1ccncc1NCC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CC1c1ccc(OC(F)F)cc1 |
49,872,094 | O=C1c2cccc3nc(-c4ccccc4)n(c23)CCN1C1CN2CCC1CC2 |
161,399,913 | CCC(C)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)C(=O)OCCOC1C2CC3CC(C2)C(=O)OC1C3 |
70,605,102 | CN1C(C(=O)Nc2ccc(Br)cc2)=C(O)c2c(c3ccccc3n2C)S1(=O)=O |
59,309,124 | c1ccc(N(c2ccc3cc4ccccc4cc3c2)c2cc3cccc4c(N(c5ccccc5)c5ccc6cc7ccccc7cc6c5)cc5cccc2c5c34)cc1 |
59,024,250 | O=C(CC[C@H]1NC(=O)NC1=O)Nc1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1 |
88,723,120 | C/C(=N\OC/C=C/c1cccc(C(F)(F)F)c1)C(=O)ONOC/C=C/c1cccc(C(F)(F)F)c1 |
86,687,813 | Cc1nc2c(Br)cc([N+](=O)[O-])cc2[nH]1 |
51,118,155 | O=C(/C=C/c1ccccc1F)Nc1ccc(=O)n(Cc2ccccc2Cl)c1 |
4,624,843 | Nc1nc(N)c([N+](=O)[O-])c(N)c1[N+](=O)[O-] |
125,803,609 | Cc1ccc(COc2ccc(/C=C(\C#N)C(=O)Nc3ccc(O)cc3)cc2Br)cc1 |
92,969,815 | CC(C)[C@H]1CC[C@@H]2[C@H](CC[C@H]3[C@](C)(CN)CCC[C@]23C)C1 |
70,397,639 | CCCCCCCCCCCCc1ccccc1-c1cc(-c2ccc(C(C)OC)cc2)ccc1C(=O)O |
563,839 | CCOC(=O)CCc1ccc(OCc2ccccc2)cc1 |
160,618,209 | C.COC(=O)C12CCC(c3ccc(S(C)(=O)=O)cc3)(CC1)CC2.COC(=O)C12CCC(c3ccccc3)(CC1)CC2.CS(=O)(=O)F.CS(=O)(=O)c1ccc(C23CCC(C(=O)NC4C5CC6CC(C5)CC4C6)(CC2)CC3)cc1.CS(=O)(=O)c1ccc(C23CCC(C(=O)O)(CC2)CC3)cc1 |
125,125,715 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OP(=O)(O)O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@H]8CC[C@@H]([C@H](C)CCCC(C)C)[C@@]8(C)CC[C@H]76)C5)CC[C@@]4(C)[C@@H]3CC[C@@]12C |
144,252,332 | CC(C)(C)OC(=O)CC(CCCCCN(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1)CCC1C=CC([N+](=O)[O-])CC1 |
53,908,695 | Cn1nnc2cccc(OCC3CO3)c21 |
87,238,048 | CC(C)(C)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.C[N-]C.C[N-]C.[Zr+2].[Zr].c1ccc(Oc2n[nH]nc2Oc2ccccc2)cc1 |
138,472,590 | CC1CCc2c(ccc3c2nc(Cc2ccccc2)n3CCN2C[C@@H](C)O[C@H](C)C2)N1C(=O)O |
154,244,507 | CCCOc1ccccc1S(=O)(=O)c1cnc(N)nc1N |
67,482,381 | CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnc(C#CCO)cn2)cc1Cl |
69,921,651 | Nc1cc(C(=O)NC2=CC=C2)cc2nc(-c3cccnc3)nn12 |
135,369,348 | C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(F)ccc43)n2)c(OC)cc1N1C=CCN(C)C=C1 |
135,255,452 | C=CC(=O)N1CCN([C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1C(F)(F)F |
11,584,595 | C[C@@H](O[C@H]1OCCN(CC#CCN(C)C)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
146,300,728 | c1cc(-c2ccccc2-c2ncnc3ccc4cccnc4c23)cc(-c2cccc3c2sc2ccccc23)c1 |
89,762,968 | CCCCC(CC)CC(CC(=O)O)(Cc1ccccc1)C(=O)O |
117,631,155 | C=C1CCCC2Nc3ccc(Br)cc3C12CCNS(=O)(=O)c1ccc(Cl)cc1Cl |
100,400,575 | CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 |
60,142,214 | CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCCN6CCCCC6=O)ccn5)n4)ccc3[nH]2)CC1 |
145,530,710 | N#Cc1cc2c(cn1)CC1(C2)C(=O)N(SF)c2ncccc21 |
100,682,272 | C[C@@H](CO)N(Cc1ccc(C(F)(F)F)cc1)C1CCCC1 |
157,207,928 | COc1ccc(-c2ccc3cc(C4=C(O)CCC4=O)ccc3c2)cc1C(C)(C)C.COc1ccc(-c2ccc3cc(C4C(=O)CCC4=O)ccc3c2)cc1C(C)(C)C |
20,865,091 | COc1ccc(OC)c(CCNC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)c1 |
118,165,356 | CN(Cc1ccc(Br)cc1)CC1CCN(C(=O)OC(C)(C)C)CC1 |
98,207,343 | COc1cccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)NCCCc3ccccc3)[C@@H]4C2=O)c1 |
26,537,015 | CCOC(=O)[C@@H]1CCCN([C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)C1 |
10,026,263 | C=CCCC(O)c1ccc2c(c1OC)C(=O)OCc1cc(C)cc(OCCC(C)C)c1O2 |
89,749,792 | C/C=C(C[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCC)NC(=O)CCCCCCCCCCCCCCC)C(C)=O)\N=C\C |
160,499,010 | COC(=O)C1=Nc2cc3c(-c4ccncc4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2C1.Cc1cccc([C@@H](CO)NC(=O)C2=Nc3cc4c(-c5ccncc5)nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4cc3C2)c1.Cc1cccc([C@H](N)CO)c1 |
117,925,935 | CN(C(=O)O)c1cc(Br)c(F)c(Br)c1 |
142,083,358 | Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1.Nc1nccc2ccc(Oc3ccccc3NC=O)cc12 |
156,373,814 | CC1(C)c2ccccc2-c2cc(N(c3ccccc3-c3ccccc3)c3ccccc3-c3ccc4c(c3)-c3ccccc3C43c4ccccc4C4c5ccccc5-c5cccc3c54)ccc21 |
169,932,537 | Cc1ncc(-c2ccc(=O)[nH]n2)cc1C(F)(F)F |
4,092,863 | CCOC(=O)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1 |
169,935,024 | CCC1C2(O)CC3CC(O)(C2)CC1(COC(=O)C(C)(C)CC)C3 |
69,656,248 | CC1C(C(=O)O)=CCN1C1(O)C=CN=CC1=O |
3,307,288 | O=C(NC1CCCCC1)OC1CCCCC1 |
58,357,723 | CSc1nn2ccc(-c3ccccn3)nc2c1S(=O)(=O)c1ccccc1 |
51,455,864 | Cc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)cc1 |
141,849,694 | C#C[C@H](CC(=O)O)NC(=O)CN1CC/C=C/C=C(N2CCNCC2)\C=C\C1=O |
163,759,993 | CCCc1ccc2c(c1)C(c1ccccc1)=NCCO2 |
13,585,924 | CC/C=N/N=C/C(C)C |
144,069,344 | CC(C)Nc1ccc(-c2nnc(-c3cc(F)c(OCCCO)cc3Cl)s2)cn1 |
18,335,289 | CCC(CC(C)C(=O)OCc1c2ccccc2cc2ccccc12)C(=O)OCCCCO |
159,204,696 | CC(=O)c1cccc2nc(C)c(F)nc12.CC(=O)c1cccc2nc(C)c(NC3CC3)nc12.Cc1nc2cccc(C(=O)CBr)c2nc1NC1CC1 |
49,858,417 | CC(C)N(c1cccc(F)c1)c1c(-c2ccc(F)cc2)nc2n1CCNC2 |
157,825,501 | Cn1c(-c2[c-]c3c(cc2)c2c(-c4ccc5c(c4)Cc4ccccc4-5)cccc2n3-c2[c-]c(-c3ccccn3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c3c(cc2)c2cc(-c4ccc5c(c4)Cc4ccccc4-5)ccc2n3-c2[c-]c(-c3ccccn3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c3c(cc2)c2ccc(-c4ccc5c(c4)Cc4ccccc4-5)cc2n3-c2[c-]c(-c3ccccn3)ccc2)nc2ccccc21.[Pt+2].[Pt+2].[Pt+2] |
57,703,264 | Cc1ccc2c3c(cccc13)-c1cc3ccccc3cc1-2 |
167,170,933 | O=C(Nc1ccc(Oc2ccccc2)c(C(F)(F)F)c1N1CCN2CC[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2C1)c1csc(-c2ccnnc2)n1 |
18,626,201 | COc1ccc(NC(=O)c2ccc(F)c(F)c2)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 |
5,528,383 | COc1ccc(/C=N\NC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)cc1OC |
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