CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
126,706,022 | CCC(=O)O[C@@H]1C[C@H](O)[C@H](C/C=C\CCCC(=O)Oc2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)NCCN(CC)CC)c2C)C(=O)N3)[C@H]1CC[C@@H](O)CCc1ccccc1 |
69,777,126 | Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3(C)CCNCC3)CC2)cc2oc(=O)n(C)c12 |
100,751,340 | CC(=O)Nc1cccc(NC(=O)c2snnc2-c2ccc(Br)cc2)c1 |
67,377,738 | CN(C)CCOc1ccc(-c2nc(N)c3ccc(=O)n(OC4CCCC4)c3n2)cc1 |
21,705,173 | CCCCOc1ccccc1N=C(N)N |
121,214,426 | NCc1c2c(nn1CC1CC1)CCOC2 |
20,638,220 | CN(C)C(=O)Cc1csc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2)n1 |
9,459,588 | Cc1nn2c3ccccc3n(C)c2c1C(=O)/C=C/c1ccsc1 |
162,231,026 | CC(C)COC(=O)[C@@H](OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(C)COC(=O)[C@H](OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O |
67,818,636 | CCC(C(=O)O)[C@@H](Cc1cncn1C)C(=O)OC |
1,759,489 | O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc4ccccc34)N2C(=O)CN1Cc1ccccc1F |
154,600,031 | c1ccc2c(c1)c1ccccc1c1cc3c(cc21)oc1nc(-n2c4ccccc4c4ccccc42)cc(-n2c4ccccc4c4ccccc42)c13 |
162,183,888 | CF.O=C(CC1CCOCC1)N1CC(S(=O)(=O)N2CCC(c3coc4cccnc34)CC2)C1.O=C(O)CC1CCOCC1.O=S(=O)(C1CCC1)N1CCC(c2coc3cccnc23)CC1 |
40,824,997 | O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1CCc1ccccc1 |
59,388,011 | NC1=NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1C1CCCCC1 |
46,069,866 | COCC(=O)Nc1ccccc1N1CCCN(Cc2cc(F)ccc2F)C1=O |
88,872,495 | C[C@H](Nc1nc(Cl)c(-c2nc3ccccc3s2)c(N[C@H]2CC[C@@H](CO)C2)n1)C(F)(F)F |
143,238,108 | Clc1ccccc1.O=C(CCC1CCCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1 |
153,563,721 | C=O.CC.Cc1ncsc1-c1ccc(CNC2CCCC2)c(O)c1 |
100,039,797 | O=C(Cn1cnc2ccccc21)N1CCS[C@H](c2ccco2)CC1 |
69,729,318 | CC(=O)NCC1C[C@@H](c2ccc3c(c2)C(=O)CCCC3)C(=O)O1 |
100,738,220 | CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O |
54,345,776 | CS(=O)(=O)c1nccc(-c2[nH]c(C3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1 |
97,066,119 | Cc1[nH]ccc1C(=O)N[C@H]1CCN(C(=O)CCc2ccccc2)C1 |
5,338,523 | N#C/C(=C\c1ccc(Cl)cc1Cl)c1nc(-c2ccc(Br)cc2)cs1 |
169,841,560 | c1ccc(-c2nc3c(cc(N(c4ccc5c(c4)oc4ccccc45)c4ccccc4-c4ccccc4)c4ccccc43)o2)cc1 |
155,636,601 | CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(-c4ccccc4-n4c5ccc(C(=O)OCc6ccccc6)cc5c5cc(C(=O)OCc6ccccc6)ccc54)ccc3-n3c4ccccc4c4ccccc43)n2)cc(C(C)(C)C)c1 |
57,609,510 | CC=NOCC1CCN(CC)C1 |
19,912,604 | CCCCCCCCC1CCC(c2ccc(C#Cc3ccc4cc(CCCC)ccc4c3)cc2)CC1 |
161,453,939 | C[C@H]1C2Cc3cc(N)c(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1.C[C@H]1C2Cc3ccc(C(N)=O)c(N)c3[C@@]1(C)CCN2CC1CC1 |
58,317,856 | Cn1cc2c3c(cccc31)[C@H]1CC(C(=O)N[C@]3(C)O[C@@]4(O)[C@@H]5CCCN5C(=O)[C@H](Cc5ccccc5)N4C3=O)CN(C(F)(F)F)[C@@H]1C2 |
83,664,044 | O=C(O)Cc1cnc(-c2ccc(Cl)c(Cl)c2)[nH]1 |
22,690,634 | CC(C)[C@H](N)C(=O)NCc1ccccc1F |
156,680,571 | C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC(C[N+](=O)[O-])[C@@H]32)C1 |
68,034,367 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)Nc1ccccc1NC2=O |
99,999,804 | CCOC[C@@]1(N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 |
158,190,868 | C1=CC2Sc3cc(-c4nc(-c5ccc6ccccc6c5)nc(-c5cc(-c6cccc(-c7ccc(-c8ccccc8)cc7)c6)cc6oc7cc8ccccc8cc7c56)n4)ccc3C2C=C1 |
134,146,314 | COC(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2 |
137,020,713 | O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccccc1OS(=O)(=O)c1ccc2ccccc2c1 |
66,889,731 | COC(=O)Nc1cc(S(=O)(=O)N(CC(C)C)C[C@@H](OCOCC[Si](C)(C)C)[C@H](Cc2ccccc2)N(C(=O)O)C(C)(C)C)ccc1OCOCC[Si](C)(C)C |
91,044,397 | CN(C[C@](CCC=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)Oc1cccc(F)c1)C(=O)CC(F)(F)F |
71,563,215 | N#Cc1cccc(C#Cc2ccc3ccccc3n2)n1 |
17,817,918 | CCOP(=O)(OCC)C(c1ccccc1)c1ccc(-c2ccccc2)cc1 |
145,528,755 | N/C=C\c1ccccc1-c1nc(N2CCOCC2)c2cc(CN3CC4CNCC4C3)ccc2n1 |
158,716,527 | CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CNc2ccccc2)cc1.CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2COS(C)(=O)=O)cc1.Nc1ccccc1 |
162,746,422 | CC(=O)N(c1cc(C)nc(C)c1)c1cc(NO)ccn1 |
142,851,543 | CC1=CC(C)NO1.Cc1ccon1 |
67,885,319 | CCCCCCCCC(C)[C@@H]1OCCCC1O |
69,619,124 | COC1=CC2=CC(O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12 |
163,631,359 | CS(=O)(=O)OC1CC=C(c2cccc3ccccc23)CC1 |
141,554,637 | CCC(C1CN(c2cccc(C(F)(F)F)c2)CCN1)N1CCN(Cc2ccccc2Cl)CC1 |
4,781,213 | Cc1noc(C)c1COC(=O)c1csc2c1CCC(C)C2 |
19,793,855 | CC(CCCCCC(=O)OCc1ccccc1)=C(F)F |
25,519,439 | C[C@H](C(=O)Nc1cc(F)ccc1F)N1CCC(C(=O)Nc2ccccc2O)CC1 |
164,626,536 | CC(=O)NCCNCc1ccc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)cc1OCc1cccc(-c2cccc(C#N)c2)c1 |
92,134,350 | COc1cc(I)cc2ncccc12 |
153,318,216 | Cc1cccc2c1c(NC(=O)c1cncs1)nn2Cc1ccc(C(F)(F)F)cc1 |
69,855,767 | CCC1CC(=O)N(Cc2ccc(NC(=O)c3ccccn3)cc2)N=C1c1ccc(OC)c(OCF)c1 |
40,421,711 | C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cccc(Oc2ccccc2)c1 |
71,242,690 | C=c1nc2c(c(=O)[nH]1)=Nc1cc(C)c(C)cc1N2CCCc1c(F)cccc1F |
97,958,026 | CCCCc1ccc(NC(=O)/C(C#N)=C2\S[C@@H](Cc3ccc(C)c(Cl)c3)C(=O)N2c2ccccc2)cc1 |
155,006,723 | c1ccc(-c2ccc3c4ccccc4n(-c4ccc5c(c4)Cc4cc6c7ccccc7n(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6cc4-5)c3c2)cc1 |
804,521 | CC(=O)c1c(C(C)=O)c(C)n(-c2cccc([N+](=O)[O-])c2)c1C |
143,335,945 | C=CN(/C=C\C)CCC(=O)N1CCc2c(sc(NC(=O)CC/C(=C/C)CC)c2C#N)C1 |
71,821,793 | O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1cc(Cl)cc(Cl)c1 |
46,980,457 | Cc1nn(C)cc1-c1cncn1CCc1ccc2c(c1)OCCO2 |
161,922,097 | CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12.Oc1ccc([S+]2CCCC2)c2ccccc12.Oc1ccc([S+]2CCCCC2)c2ccccc12 |
53,893,679 | CCCCC1COCCN1CC |
58,813,244 | CCC1CCC(CCCOc2nc(OCC(F)(F)C(C)(F)F)nc(OCC(F)(F)C(F)(F)C(F)(F)F)n2)C1 |
139,665,422 | Cc1ccc(S(=O)(=O)NC(C[In]2CC=CC2)C(=O)OO[In]2CC=CC2)cc1 |
89,301,460 | CC1C2=CC(=O)CCC2(C)C2CCC3C(=CC[C@@]3(C)CCC=O)C2C1C |
25,003,469 | CC1=CC[C@H](C/C=C\CCC#N)C1(C)C |
118,114,060 | COc1ccc(COc2ccc(Cn3cnc4cc(-c5nnc(C6CCN(C(=O)OC(C)(C)C)CC6)o5)ccc43)cc2OC)cn1 |
152,787,657 | C=CC(=O)N1CC(CC(=O)Cn2ccc3c(C)c(Br)ccc32)C1 |
25,672,871 | Cc1nc(NC(=O)c2c(C)oc(C)c2C)sc1C |
44,430,500 | CCOc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C6CCOCC6)C5)C4)c(=O)c3s2)c(Cl)c1 |
144,795,647 | CC.CN/C=C\C(=C/Cc1ccc(F)cc1)CC(=O)OC |
44,349,760 | O=C(CCCCCCc1cnc(-c2ccc(F)cc2)o1)NO |
97,589,722 | COc1cc(OC)cc(N2CC[C@@H](NCc3nc(C)cs3)C2)c1 |
168,805,881 | Cc1cccc2oc3cc(-c4ccc5ccccc5c4)ccc3c12 |
1,509,097 | O=C(/C=C/c1ccc(Br)cc1)Nc1cccc2ccccc12 |
141,074,747 | CCCCCCCCCCCCCCCC(=O)OC(O)(OC(=O)CCCCCCCCCCCCCCC)[C@@](O)(OC(=O)CCCCCCCCCCCCCCC)[C@H]1OC(=O)C(O)=C1O |
160,040,946 | CCCCc1ccc(Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)cc1.CCOc1cc(-c2ccc3nc(Nc4ccccc4)sc3n2)cnc1OCC.CCOc1ncc(-c2ccc3nc(Nc4ccccc4)sc3n2)cc1OC.COc1cncc(-c2ccc3nc(Nc4ccc(C(C)C)cc4)sc3c2)c1.COc1cncc(-c2ccc3nc(Nc4ccc(C)cc4)sc3c2)c1.COc1cncc(-c2ccc3nc(Nc4ccc(OC(C)C)cc4)sc3c2)c1.COc1cncc(-c2ccc3nc(Nc4ccccc4)sc3c2)c1.COc1ncc(-c2ccc3nc(Nc4cc... |
23,687,382 | Sc1cc(-c2ccccc2)no1 |
52,299,765 | CC(C)(C)C[C@@H](NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)c1ccc(F)cc1 |
160,792,042 | C.C.CC(C)(C)OC(=O)N1CC[C@@H](O)C1.CC(C)(C)OC(=O)N1CC[C@H](Oc2cccnc2)C1.Oc1cccnc1.c1cncc(OC2CCCC2)c1 |
154,304,559 | CCCCCCCCCCCCCCCCc1c(CCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCC)c2c(CCCCCCCCCCCCCCCC)cccc2c1O |
145,480,560 | CC(C)c1cccc(O)c1.Cc1cc(C(C)C)ccc1N |
78,015,204 | COc1ccc2ncc(F)c(C=CC34CCC(NC(=O)OC(C)(C)C)(CC3)CO4)c2n1 |
20,768,941 | CC(C)(C)c1c(F)cc(F)cc1F |
165,148,851 | [Ir+3].[c-]1cc(-c2ccccc2-c2cc(CCc3c[c-]c(-c4cc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccccc5)n4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)c2)ccc1-c1ccccn1 |
129,550,495 | CC(C)N1CC2(C[C@@H](OCC3CCOCC3)CS2)C1 |
169,120,986 | COc1nc(NC(=O)c2cccc(C)n2)cc2cn(C3CCC(CN4CCC(c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)C(F)(F)C4)CC3)nc12 |
124,624,757 | CCc1ccc(CNC(=O)C(=O)Nc2ccccc2C(F)(F)F)cc1 |
19,871,169 | COc1cc(C(=O)NC2CN3CCC2CC3)c2c(c1)N(C)C(=O)CO2 |
143,367,377 | C#C.CC.CC.CC.CCCN(CC(=O)Nc1ccc(/C=C/c2ccc(NC(=O)CNC(=O)c3ccccc3C)cc2)cc1)C(=O)c1cc(C)ccc1C |
20,206,181 | CC(CCCC(C)(C)c1ccc(O)cc1O)N(C)C |
167,655,035 | Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CC[C@@H]2O)C(O)[C@@H]1O |
56,999,250 | NC(=O)Sn1cccn1 |
169,255,345 | CC.COc1cc(C(F)(F)F)ncn1.c1ccc(C(OCC23CCCN2CCC3)(c2ccccc2)c2ccccc2)cc1 |
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