smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1(C)CC11NC(C)CS1(=O)=O | CCC1(C)CC12NC(C)CS2(=O)=O | false | CCC1(C)CC12CC(C)CC2(C)C | O=S1(=O)CCNC12CC2 | 203.307 | 52.1305 | 0.9092 | 3 | 1 | 30 | 46.17 |
CC1CS(=O)(=O)N(CC#N)C=CO1 | CC1CS(=O)(=O)N(CC#N)C=CO1 | true | CCCC1CCCC(C)CC1(C)C | O=S1(=O)CCOC=CN1 | 202.235 | 45.7928 | 0.03168 | 4 | 0 | 23 | 70.4 |
CC1C2C3CC3C(N12)S(=O)(=O)C=O | CC1C2C3CC3C(S(=O)(=O)C=O)N12 | false | CCC(C)(C)C1C2CC2C2C(C)C21 | C1C2CN3CC3C12 | 201.247 | 46.1443 | -0.3601 | 4 | 0 | 24 | 54.22 |
CC1NS(=O)(=O)N2C=CN=C2C1O | CC1NS(=O)(=O)n2ccnc2C1O | false | CC1CC(C)(C)C2CCCC2C1C | O=S1(=O)NCCc2nccn21 | 203.223 | 44.1023 | -0.9989 | 5 | 2 | 22 | 84.22 |
O=S1(=O)OCC2CN2C2=C1C=NO2 | O=S1(=O)OCC2CN2c2oncc21 | false | CC1(C)CCC2CC2C2CCCC21 | O=S1(=O)OCC2CN2c2oncc21 | 202.191 | 40.7748 | -0.4179 | 6 | 0 | 19 | 72.41 |
CN(CC=O)NC(=S)NC(=C)CO | C=C(CO)NC(=S)NN(C)CC=O | false | CCCC(C)CC(C)CC(C)CC | 203.267 | 53.7892 | -0.9978 | 4 | 3 | 26 | 64.6 | |
CCNC1=C(SC(N)=C1N)C=NO | CCNc1c(C=NO)sc(N)c1N | false | CCCC1CC(C)C(C)C1CCC | c1ccsc1 | 200.267 | 56.688 | 1.1524 | 6 | 4 | 25 | 96.66 |
OC12CNC(C=CNS1(=O)=O)C2=O | O=C1C2C=CNS(=O)(=O)C1(O)CN2 | false | CC1C2CCCC(C)(C)C1(C)CC2 | O=C1C2C=CNS(=O)(=O)C1CN2 | 204.207 | 42.943 | -2.3374 | 5 | 3 | 21 | 95.5 |
COC(C)CCN(N)C(=S)NN=C | C=NNC(=S)N(N)CCC(C)OC | false | CCCC(C)C(C)CCC(C)CC | 204.299 | 57.2641 | 0.0772 | 4 | 2 | 29 | 62.88 | |
CCNC1=C(OC=C)SC(O1)=NO | C=COc1sc(=NO)oc1NCC | false | CCCC1CC(CC)CC1CCC | N=c1occs1 | 202.235 | 48.9232 | 1.5851 | 6 | 2 | 23 | 66.99 |
CC(C)C=C(CNNC(N)=S)C=O | CC(C)C=C(C=O)CNNC(N)=S | false | CCC(CCCC(C)C)CC(C)C | 201.295 | 56.9088 | 0.1055 | 3 | 3 | 28 | 67.15 | |
CCS(=O)(=O)NC=NC1(C)COC1 | CCS(=O)(=O)NC=NC1(C)COC1 | true | CCC(C)(C)CCCC1(C)CCC1 | C1COC1 | 206.267 | 50.3125 | -0.2571 | 4 | 1 | 27 | 67.76 |
OC1=C2CC#CC=CCCC2=NS1 | Oc1snc2c1CC#CC=CCC2 | false | CC1CCC2CCCCCCCC12 | C1#CCc2csnc2CCC=C1 | 191.255 | 52.7198 | 1.897 | 3 | 1 | 22 | 33.12 |
CCC(NS(=O)(=O)C#N)=NC=CC | CC=CN=C(CC)NS(=O)(=O)C#N | false | CCCCC(CC)CC(C)(C)CC | 201.251 | 50.2085 | 0.72898 | 4 | 1 | 24 | 82.32 | |
CC1=NC(=O)C2=CC(Cl)=C(O)N2O1 | Cc1nc(=O)c2cc(Cl)c(O)n2o1 | false | CC1CC(C)C2CC(C)C(C)C2C1 | O=c1ncon2cccc12 | 200.581 | 45.1398 | 0.95492 | 5 | 1 | 18 | 67.74 |
CN(CC1CC1(C)C)S(=O)(=O)CN | CN(CC1CC1(C)C)S(=O)(=O)CN | true | CCC(C)(C)C(C)CC1CC1(C)C | C1CC1 | 206.311 | 52.4922 | 0.2103 | 3 | 1 | 31 | 63.4 |
NC1=NN(C=C1Cl)C(=C)COC=O | C=C(COC=O)n1cc(Cl)c(N)n1 | false | CCCCC(C)C1CC(C)C(C)C1 | c1cn[nH]c1 | 201.613 | 48.9954 | 0.7624 | 5 | 1 | 21 | 70.14 |
CC12CCNN=CN1C1=CSN=C21 | CC12CCNN=CN1c1csnc12 | false | CC12CCCCCC1C1CCCC12 | C1=NNCCC2c3nscc3N12 | 194.263 | 53.0567 | 1.1149 | 5 | 1 | 23 | 40.52 |
CC1C2(N)COC(C12N)S(O)(=O)=O | CC1C2(N)COC(S(=O)(=O)O)C12N | false | CC1C2(C)CCC(C(C)(C)C)C12C | C1OCC2CC12 | 208.239 | 44.2894 | -1.7248 | 5 | 3 | 25 | 115.64 |
CC1CCC2(C)CC3=C(N=NS3)N12 | CC1CCC2(C)Cc3snnc3N12 | false | CC1CCC2(C)CC3CCCC3C12 | C1CC2Cc3snnc3N2C1 | 195.291 | 53.193 | 1.8416 | 4 | 0 | 26 | 29.02 |
CN1N=CC(CC(C)=C)N(C)C1=S | C=C(C)CC1C=NN(C)C(=S)N1C | false | CC(C)CC1CCC(C)C(C)C1C | S=C1NCC=NN1 | 197.307 | 59.835 | 1.4691 | 2 | 0 | 28 | 18.84 |
NC1=C2C(C=C1)N(O)S(=O)(=O)C2=O | NC1=C2C(=O)S(=O)(=O)N(O)C2C=C1 | false | CC1CCC2C1C(C)C(C)(C)C2C | O=C1C2=CC=CC2NS1(=O)=O | 202.191 | 41.6937 | -1.3012 | 5 | 2 | 19 | 100.7 |
COC1=C2N(O)C=NC(C)C2=NS1 | COc1snc2c1N(O)C=NC2C | false | CCC1CCC2C(C)CCC(C)C12 | C1=NCc2nscc2N1 | 199.235 | 49.8385 | 1.4502 | 6 | 1 | 22 | 57.95 |
COCC1=CC2=C(O)SC=C2N=N1 | COCc1cc2c(O)scc2nn1 | false | CCCC1CCC2CCC(C)C2C1 | c1cc2cscc2nn1 | 196.231 | 49.7928 | 1.5433 | 5 | 1 | 21 | 55.24 |
CC1CC(OC1=C)S(=O)(=O)CC=C | C=CCS(=O)(=O)C1CC(C)C(=C)O1 | false | CCCC(C)(C)C1CC(C)C(C)C1 | C=C1CCCO1 | 202.275 | 51.7778 | 1.4834 | 3 | 0 | 27 | 43.37 |
CC1OC2=NSC(C=NN3CC3)=C12 | CC1Oc2nsc(C=NN3CC3)c21 | false | CC1CC2CCC(CCC3CC3)C12 | C(=NN1CC1)c1snc2c1CO2 | 195.247 | 50.324 | 1.246 | 5 | 0 | 22 | 37.49 |
CC1CC(C#C)(C1C)S(=O)(=O)C=C | C#CC1(S(=O)(=O)C=C)CC(C)C1C | false | CCC(C)(C)C1(CC)CC(C)C1C | C1CCC1 | 198.287 | 53.6258 | 1.5926 | 2 | 0 | 27 | 34.14 |
NC(CC1NC(=S)N2CC12)C1CO1 | NC(CC1NC(=S)N2CC12)C1CO1 | true | CC(CC1CC(C)C2CC12)C1CC1 | S=C1NC(CCC2CO2)C2CN12 | 199.279 | 52.3481 | -0.9565 | 3 | 2 | 26 | 53.59 |
NC(=O)C1CCNC2=C1SN=C2N | NC(=O)C1CCNc2c(N)nsc21 | false | CC(C)C1CCCC2C(C)CCC12 | c1nsc2c1NCCC2 | 198.251 | 51.5685 | 0.1098 | 5 | 3 | 23 | 94.03 |
COC1C(C#CC)C2OC2S1(=O)=O | CC#CC1C2OC2S(=O)(=O)C1OC | false | CCCC1C2CC2C(C)(C)C1CC | O=S1(=O)CCC2OC21 | 202.231 | 45.3178 | -0.2483 | 4 | 0 | 23 | 55.9 |
CC1(C=CCC1=C)S(=O)(=O)C(O)=O | C=C1CC=CC1(C)S(=O)(=O)C(=O)O | false | CC(C)C(C)(C)C1(C)CCCC1C | C=C1CC=CC1 | 202.231 | 48.2466 | 1.354 | 3 | 1 | 23 | 71.44 |
CCC12CN1C(=S)N1N=CCN=C21 | CCC12CN1C(=S)N1N=CCN=C12 | false | CCC12CC1C(C)C1CCCCC12 | S=C1N2N=CCN=C2C2CN12 | 194.263 | 54.959 | 0.4492 | 3 | 0 | 23 | 30.97 |
CC1=CC(C#N)C(C)(C1)S(C)(=O)=O | CC1=CC(C#N)C(C)(S(C)(=O)=O)C1 | false | CCC1CC(C)CC1(C)C(C)(C)C | C1=CCCC1 | 199.275 | 50.7258 | 1.27948 | 3 | 0 | 26 | 57.93 |
OC1C2NC(=S)N(C=CC3CC3)C12 | OC1C2NC(=S)N(C=CC3CC3)C12 | true | CC1CC2C(C)C2C1CCC1CC1 | S=C1NC2CC2N1C=CC1CC1 | 196.275 | 53.0195 | 0.2119 | 2 | 2 | 25 | 35.5 |
CCC1(C)OCC2=C(SC=C2)C1N | CCC1(C)OCc2ccsc2C1N | false | CCC1(C)CCC2CCCC2C1C | c1cc2c(s1)CCOC2 | 197.303 | 54.7324 | 2.4468 | 3 | 1 | 28 | 35.25 |
O=C1NSN2C=CC3(CN3)CN=C12 | O=C1NSN2C=CC3(CN=C12)CN3 | false | CC1CCC2CCC3(CCC12)CC3 | O=C1NSN2C=CC3(CN=C12)CN3 | 196.235 | 49.7484 | -0.7508 | 5 | 2 | 21 | 66.64 |
CC(C)(C)CC(O)C1=NC(=O)NS1 | CC(C)(C)CC(O)c1nc(=O)[nH]s1 | false | CC1CCC(C(C)CC(C)(C)C)C1 | O=c1ncs[nH]1 | 202.279 | 51.7665 | 1.301 | 4 | 2 | 27 | 65.98 |
CC1CC2NC(=S)NC2(CO)C1=C | C=C1C(C)CC2NC(=S)NC12CO | false | CCC12CC(C)CC1CC(C)C2C | C=C1CCC2NC(=S)NC12 | 198.291 | 55.3952 | 0.1598 | 2 | 3 | 27 | 44.29 |
C=NN1C=CCNC(=O)CS1(=O)=O | C=NN1C=CCNC(=O)CS1(=O)=O | true | CCC1CCCCC(C)CC1(C)C | O=C1CS(=O)(=O)NC=CCN1 | 203.223 | 47.3245 | -1.1227 | 4 | 1 | 22 | 78.84 |
CC12NC1CCC2N(O)S(N)(=O)=O | CC12NC1CCC2N(O)S(N)(=O)=O | true | CC(C1CCC2CC21C)C(C)(C)C | C1CC2NC2C1 | 207.255 | 45.0834 | -1.226 | 4 | 3 | 26 | 105.57 |
OC1CCC11CNC2=CC(=O)SN12 | O=c1cc2n(s1)C1(CCC1O)CN2 | false | CC1CC2CCC3(CCC3C)C2C1 | O=c1cc2n(s1)C1(CCC1)CN2 | 198.247 | 50.2835 | 0.1853 | 5 | 2 | 23 | 54.26 |
CC(N1CCC=N1)C1=C(O)C=NS1 | CC(c1sncc1O)N1CCC=N1 | false | CC1CCCC1C(C)C1CCCC1 | C1=NN(Cc2ccns2)CC1 | 197.263 | 52.0088 | 1.6012 | 5 | 1 | 24 | 48.72 |
NC1COC2(CC2NC(N)=S)C=C1 | NC(=S)NC1CC12C=CC(N)CO2 | false | CC(C)CC1CC12CCC(C)CC2 | C1=CC2(CC2)OCC1 | 199.279 | 54.1245 | -0.7556 | 3 | 3 | 26 | 73.3 |
NN=CC1(O)CCOS(=O)(=O)NC1 | NN=CC1(O)CCOS(=O)(=O)NC1 | true | CCCC1(C)CCCC(C)(C)CC1 | O=S1(=O)NCCCCO1 | 209.227 | 45.1207 | -2.0833 | 6 | 3 | 24 | 114.01 |
O=C1SN=C2C3CC3C3NCC3N12 | O=c1snc2n1C1CNC1C1CC21 | false | CC1CCC2C3CC3C3CCC3C12 | O=c1snc2n1C1CNC1C1CC21 | 195.247 | 48.0497 | -0.0652 | 5 | 1 | 22 | 46.92 |
O=S1(=O)NC2=CC3=CC=NN3C2=C1 | O=S1(=O)C=c2c(cc3ccnn23)N1 | false | CC1(C)CC2CC3CCCC3C2C1 | O=S1(=O)C=c2c(cc3ccnn23)N1 | 195.203 | 47.4175 | -0.4535 | 4 | 1 | 18 | 63.47 |
CCN1CS(=O)(=O)CCC1C1CN1 | CCN1CS(=O)(=O)CCC1C1CN1 | true | CCC1CC(C)(C)CCC1C1CC1 | O=S1(=O)CCC(C2CN2)NC1 | 204.295 | 51.2295 | -0.5753 | 4 | 1 | 29 | 59.32 |
COC1=C(CC2NCC2=O)SN=N1 | COc1nnsc1CC1NCC1=O | false | CCC1CCCC1CC1CCC1C | O=C1CNC1Cc1cnns1 | 199.235 | 46.9627 | -0.3699 | 6 | 1 | 22 | 64.11 |
CC=CC1C(N)C11COS(=O)(=O)C1 | CC=CC1C(N)C12COS(=O)(=O)C2 | false | CCCC1C(C)C12CCC(C)(C)C2 | O=S1(=O)CC2(CC2)CO1 | 203.263 | 48.4512 | -0.134 | 4 | 1 | 26 | 69.39 |
CNC(=S)N(C)CC(C=CC)C#C | C#CC(C=CC)CN(C)C(=S)NC | false | CCCC(CC)CC(C)C(C)CC | 196.319 | 61.4247 | 1.248 | 1 | 1 | 29 | 15.27 | |
CC12OC1C=C1COC=C1S2(=O)=O | CC12OC1C=C1COC=C1S2(=O)=O | true | CC1(C)C2CCCC2CC2CC21C | O=S1(=O)C2=COCC2=CC2OC21 | 200.215 | 44.3158 | 0.3278 | 4 | 0 | 21 | 55.9 |
CC(NCCC1(C)CO1)S(C)(=O)=O | CC(NCCC1(C)CO1)S(C)(=O)=O | true | CC(CCCC1(C)CC1)C(C)(C)C | C1CO1 | 207.295 | 51.2825 | 0.1456 | 4 | 1 | 30 | 58.7 |
NC1CCC2=CSC(N)=C2C1C=C | C=CC1c2c(csc2N)CCC1N | false | CCC1C(C)CCC2CCC(C)C21 | c1scc2c1CCCC2 | 194.303 | 57.9658 | 1.8734 | 3 | 2 | 27 | 52.04 |
CC1=NC2=CC(C)=NS(=O)(=O)C2=N1 | CC1=NS(=O)(=O)C2=NC(C)=NC2=C1 | false | CC1CC2CC(C)CC(C)(C)C2C1 | O=S1(=O)N=CC=C2N=CN=C21 | 197.219 | 50.6558 | 0.5051 | 4 | 0 | 20 | 71.22 |
CC1(CCC1)C1=NSC(=C1)N1CC1 | CC1(c2cc(N3CC3)sn2)CCC1 | false | CC1(C2CCC(C3CC3)C2)CCC1 | c1c(C2CCC2)nsc1N1CC1 | 194.303 | 55.53 | 2.4047 | 3 | 0 | 27 | 15.9 |
CC(NCC1CS(=O)(=O)N1O)C=C | C=CC(C)NCC1CS(=O)(=O)N1O | false | CCC(C)CCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 206.267 | 48.862 | -0.4463 | 4 | 2 | 27 | 69.64 |
CNC1(C)C(O)C2=C(Cl)C(Cl)=C1S2 | CNC1(C)c2sc(c(Cl)c2Cl)C1O | false | CCC1(C)C(C)C2CC1C(C)C2C | c1cc2sc1CC2 | 238.139 | 55.7105 | 2.5365 | 3 | 2 | 22 | 32.26 |
CC1=C(C2NCC2C#N)C(Cl)=CN1 | Cc1[nH]cc(Cl)c1C1NCC1C#N | false | CCC1CCC1C1C(C)CCC1C | c1cc(C2CCN2)c[nH]1 | 195.653 | 50.3864 | 1.7606 | 2 | 2 | 23 | 51.61 |
OC1C=CC2(CC2)C=CCS1(=O)=O | O=S1(=O)CC=CC2(C=CC1O)CC2 | false | CC1CCC2(CCCC1(C)C)CC2 | O=S1(=O)CC=CC2(C=CC1)CC2 | 200.259 | 49.7406 | 0.6258 | 3 | 1 | 25 | 54.37 |
CC1C=C(C(C)C1O)N(C)C(N)=S | CC1C=C(N(C)C(N)=S)C(C)C1O | false | CC(C)C(C)C1CC(C)C(C)C1C | C1=CCCC1 | 200.307 | 56.9662 | 0.6924 | 2 | 2 | 29 | 49.49 |
CC(=C)C1=CSC(=N1)N1CC1CN | C=C(C)c1csc(N2CC2CN)n1 | false | CCC1CC1C1CCC(C(C)C)C1 | c1csc(N2CC2)n1 | 195.291 | 57.0104 | 1.3235 | 4 | 1 | 26 | 41.92 |
CCC1=CC#CC2=NN=C(S2)C#C1 | CCc1c#cc2nnc(c#cc1)s2 | false | CCC1CCCC2CCC(CC1)C2 | c1ccc#cc2nnc(c#1)s2 | 186.239 | 50.951 | 2.01666 | 3 | 0 | 19 | 25.78 |
ON1CC2NCC=CC22CN2C1=S | ON1CC2NCC=CC23CN3C1=S | false | CC1CC2CCCCC23CC3C1C | S=C1NCC2NCC=CC23CN13 | 197.263 | 51.4582 | -0.4415 | 3 | 2 | 24 | 38.51 |
C=C1CC2C(O1)OC=CCS2(=O)=O | C=C1CC2C(OC=CCS2(=O)=O)O1 | false | CC1CC2CCCCC(C)(C)C2C1 | C=C1CC2C(OC=CCS2(=O)=O)O1 | 202.231 | 46.4298 | 0.5738 | 4 | 0 | 23 | 52.6 |
NC1C(CC=C)N(O)C(=S)NC1=C | C=CCC1C(N)C(=C)NC(=S)N1O | false | CCCC1C(C)C(C)CC(C)C1C | C=C1CCNC(=S)N1 | 199.279 | 55.0766 | 0.3514 | 3 | 3 | 26 | 61.52 |
CC(=N)N(C=O)N1CCCS1(=O)=O | CC(=N)N(C=O)N1CCCS1(=O)=O | true | CCC(C(C)C)C1CCCC1(C)C | O=S1(=O)CCCN1 | 205.239 | 46.4135 | -0.60753 | 4 | 1 | 24 | 81.54 |
O=S1(=O)CC2=CC=CC22CCNN12 | O=S1(=O)CC2=CC=CC23CCNN31 | false | CC1(C)CC2CCCC23CCCC13 | O=S1(=O)CC2=CC=CC23CCNN31 | 198.247 | 48.1995 | -0.2249 | 3 | 1 | 23 | 49.41 |
O=C1NNCCC1=CS(=O)(=O)C#C | C#CS(=O)(=O)C=C1CCNNC1=O | false | CCC(C)(C)CC1CCCCC1C | C=C1CCNNC1=O | 200.219 | 46.5982 | -1.0997 | 4 | 2 | 21 | 75.27 |
CC12CC(C1)OC2(C)C1=NSC=N1 | CC12CC(C1)OC2(C)c1ncsn1 | false | CC12CC(C1)CC2(C)C1CCCC1 | c1nc(C2OC3CC2C3)ns1 | 196.275 | 49.475 | 1.9522 | 4 | 0 | 25 | 35.01 |
C1OCC2(COCC3=C2SC=N3)O1 | c1nc2c(s1)C1(COCO1)COC2 | false | C1CC2CCCC3(CCCC3)C2C1 | c1nc2c(s1)C1(COCO1)COC2 | 199.231 | 45.352 | 0.8729 | 5 | 0 | 22 | 40.58 |
CC1CC1C1(CO1)C1=COC(=O)S1 | CC1CC1C1(c2coc(=O)s2)CO1 | false | CC1CCC(C2(C3CC3C)CC2)C1 | O=c1occ(C2(C3CC3)CO2)s1 | 198.243 | 47.756 | 1.5828 | 4 | 0 | 23 | 42.74 |
C=C(C#N)C1ON=C2SC=CN2O1 | C=C(C#N)C1ON=C2SC=CN2O1 | true | CCC(C)C1CCC2CCCC2C1 | C1=CN2OCON=C2S1 | 195.203 | 46.716 | 1.14508 | 6 | 0 | 18 | 57.85 |
CCC=CCC1=C(C=C)C(=O)NS1 | C=Cc1c(CC=CCC)s[nH]c1=O | false | CCCCCC1CCC(C)C1CC | O=c1ccs[nH]1 | 195.287 | 58.1657 | 2.5881 | 2 | 1 | 26 | 32.86 |
COCOC=CN(C)C(=S)NC=N | COCOC=CN(C)C(=S)NC=N | true | CCCCCCC(C)C(C)CCC | 203.267 | 54.3814 | 0.49147 | 4 | 2 | 26 | 57.58 | |
CCC(C=C)N=C(NC)S(C)(=O)=O | C=CC(CC)N=C(NC)S(C)(=O)=O | false | CCC(CC)CC(CC)C(C)(C)C | 204.295 | 55.6145 | 0.571 | 3 | 1 | 29 | 58.53 | |
NC(=S)NN1C2CN3CC3C1C2=O | NC(=S)NN1C2CN3CC3C1C2=O | true | CC(C)CC1C2CC3CC3C1C2C | O=C1C2CN3CC3C1N2 | 198.251 | 49.7041 | -1.9457 | 4 | 2 | 23 | 61.37 |
NC(=N)C1C=CC2(O)C1NS2(=O)=O | N=C(N)C1C=CC2(O)C1NS2(=O)=O | false | CC(C)C1CCC2(C)C1CC2(C)C | O=S1(=O)NC2CC=CC21 | 203.223 | 45.3374 | -1.90143 | 4 | 4 | 22 | 116.27 |
CN(C12CC1NCC2=C)S(N)(=O)=O | C=C1CNC2CC12N(C)S(N)(=O)=O | false | CC1CCC2CC12C(C)C(C)(C)C | C=C1CNC2CC12 | 203.267 | 49.1489 | -1.2078 | 3 | 2 | 26 | 75.43 |
CNC1=NC(C=C)=CC2=CSC=C12 | C=Cc1cc2cscc2c(NC)n1 | false | CCC1CC(CC)C2CCCC2C1 | c1cc2cscc2cn1 | 190.271 | 59.2577 | 2.981 | 3 | 1 | 23 | 24.92 |
CCC12CN1C(=N)OC(=O)S2(=O)=O | CCC12CN1C(=N)OC(=O)S2(=O)=O | true | CCC12CC1C(C)CC(C)C2(C)C | N=C1OC(=O)S(=O)(=O)C2CN12 | 204.207 | 42.8555 | -0.09193 | 5 | 1 | 21 | 87.3 |
CONC(=O)N1CC1(C)S(C)(=O)=O | CONC(=O)N1CC1(C)S(C)(=O)=O | true | CCCC(C)C1CC1(C)C(C)(C)C | C1CN1 | 208.239 | 45.4955 | -0.6662 | 4 | 1 | 25 | 75.48 |
C=CC(=C)CC1=NOS(=O)(=O)NC1 | C=CC(=C)CC1=NOS(=O)(=O)NC1 | true | CCC(C)CC1CCC(C)(C)CC1 | O=S1(=O)NCC=NO1 | 202.235 | 49.3965 | 0.3393 | 4 | 1 | 23 | 67.76 |
OC1=CN=C(S1)N=C1CC(=O)CN1 | O=C1CNC(=Nc2ncc(O)s2)C1 | false | CC1CCC(CC2CCC(C)C2)C1 | O=C1CNC(=Nc2nccs2)C1 | 197.219 | 48.5005 | 0.4411 | 5 | 2 | 20 | 74.58 |
CC1(C)CCN1C1=CSC(O)=C1Cl | CC1(C)CCN1c1csc(O)c1Cl | false | CC1CCC(C2CCC2(C)C)C1C | c1cc(N2CCC2)cs1 | 217.721 | 57.0358 | 3.0958 | 3 | 1 | 25 | 23.47 |
C=CC1=CC2=NCS(=O)(=O)NC2=N1 | C=CC1=CC2=NCS(=O)(=O)NC2=N1 | true | CCC1CC2CCC(C)(C)CC2C1 | O=S1(=O)CN=C2C=CN=C2N1 | 197.219 | 50.0725 | -0.2001 | 4 | 1 | 20 | 70.89 |
CCC1C(O)C1C1=C(C)SNC1=O | CCC1C(O)C1c1c(C)s[nH]c1=O | false | CCC1C(C)C1C1C(C)CCC1C | O=c1[nH]scc1C1CC1 | 199.275 | 52.2055 | 1.22912 | 3 | 2 | 26 | 53.09 |
CC1CNN=C(CS(O)(=O)=O)C1N | CC1CNN=C(CS(=O)(=O)O)C1N | false | CC1CCCC(CC(C)(C)C)C1C | C1=NNCCC1 | 207.255 | 48.9927 | -1.2032 | 5 | 3 | 26 | 104.78 |
C=C1N(C=N)C2CC2NNS1(=O)=O | C=C1N(C=N)C2CC2NNS1(=O)=O | true | CCC1C2CC2CCC(C)(C)C1C | C=C1NC2CC2NNS1(=O)=O | 202.239 | 47.1469 | -1.05483 | 4 | 3 | 23 | 85.29 |
CC1=C2C3CC(C)(N)C3CC2=NS1 | Cc1snc2c1C1CC(C)(N)C1C2 | false | CC1CCC2CC3C(CC3(C)C)C12 | c1snc2c1C1CCC1C2 | 194.303 | 53.9954 | 1.82852 | 3 | 1 | 27 | 38.91 |
NC1=COC(C2=NC3CC3N2)=C1Cl | Nc1coc(C2=NC3CC3N2)c1Cl | false | CC1CCC(C2CC3CC3C2)C1C | c1coc(C2=NC3CC3N2)c1 | 197.625 | 49.9961 | 1.0059 | 4 | 2 | 21 | 63.55 |
CC1(C)CN=C2CCS(=O)(=O)CN12 | CC1(C)CN=C2CCS(=O)(=O)CN21 | false | CC1(C)CCC2CCC(C)(C)C2C1 | O=S1(=O)CCC2=NCCN2C1 | 202.279 | 51.4908 | 0.2551 | 4 | 0 | 27 | 49.74 |
CC1(CNN2N=C(N)C(Cl)=C12)C#C | C#CC1(C)CNn2nc(N)c(Cl)c21 | false | CCC1(C)CCC2CC(C)C(C)C21 | c1cc2n(n1)NCC2 | 196.641 | 52.0621 | 0.5667 | 4 | 2 | 22 | 55.87 |
O=C1NOCC11CC1C1=CSC=N1 | O=C1NOCC12CC2c1cscn1 | false | CC1CCCC12CC2C1CCCC1 | O=C1NOCC12CC2c1cscn1 | 196.231 | 45.9997 | 0.6782 | 4 | 1 | 21 | 51.22 |
O=S1(=O)CC=NN=CC=CC#CC1 | O=S1(=O)CC#CC=CC=NN=CC1 | false | CC1(C)CCCCCCCCCC1 | O=S1(=O)CC#CC=CC=NN=CC1 | 196.231 | 52.5538 | 0.031 | 4 | 0 | 21 | 58.86 |
CC12CCOC1C1=NSN=C1NC2 | CC12CCOC1c1nsnc1NC2 | false | CC12CCCC1C1CCCC1CC2 | C1CC2CNc3nsnc3C2O1 | 197.263 | 49.8157 | 1.4313 | 5 | 1 | 24 | 47.04 |
CC1=NSC2=NC(C)=NC(NO)=C12 | Cc1nc(NO)c2c(C)nsc2n1 | false | CCC1CC(C)CC2CCC(C)C12 | c1ncc2cnsc2n1 | 196.235 | 50.0932 | 1.50424 | 6 | 2 | 21 | 70.93 |
CC1(C)N2C(C=CS1(=O)=O)C2C#C | C#CC1C2C=CS(=O)(=O)C(C)(C)N12 | false | CCC1C2CCC(C)(C)C(C)(C)C12 | O=S1(=O)C=CC2CN2C1 | 197.259 | 50.3868 | 0.3506 | 3 | 0 | 24 | 37.15 |
CC1=NN2CC3=C(NC2=C1)SC=N3 | Cc1cc2n(n1)Cc1ncsc1N2 | false | CC1CC2CC3CCCC3CC2C1 | c1cc2n(n1)Cc1ncsc1N2 | 192.247 | 51.4627 | 1.75332 | 5 | 1 | 21 | 42.74 |
CC(=O)C1ON=CC2=C1NC(=N)S2 | CC(=O)C1ON=Cc2sc(=N)[nH]c21 | false | CC1CC2CCCC(C(C)C)C2C1 | N=c1[nH]c2c(s1)C=NOC2 | 197.219 | 46.6254 | 0.54987 | 5 | 2 | 20 | 78.3 |
C=CCC1OCC=C1S(=O)(=O)C=C | C=CCC1OCC=C1S(=O)(=O)C=C | true | CCCC1CCCC1C(C)(C)CC | C1=CCOC1 | 200.259 | 51.7538 | 1.4035 | 3 | 0 | 25 | 43.37 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.