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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC=NC=C(CO)N1CCS1(=O)=O | NC=NC=C(CO)N1CCS1(=O)=O | true | CCCCC(CC)C1CCC1(C)C | O=S1(=O)CCN1 | 205.239 | 48.341 | -1.5475 | 4 | 2 | 24 | 95.99 |
CCN1CCCCN1S(=O)(=O)CC | CCN1CCCCN1S(=O)(=O)CC | true | CCC1CCCCC1C(C)(C)CC | C1CCNNC1 | 206.311 | 52.6478 | 0.6688 | 3 | 0 | 31 | 40.62 |
CC1(CC=O)OC2C1OCS2(=O)=O | CC1(CC=O)OC2C1OCS2(=O)=O | true | CCCC1(C)CC2C1CCC2(C)C | O=S1(=O)COC2COC21 | 206.219 | 42.6188 | -0.5385 | 5 | 0 | 23 | 69.67 |
CC(NC=O)=CNS(=O)(=O)C1CO1 | CC(=CNS(=O)(=O)C1CO1)NC=O | false | CCCC(C)CCC(C)(C)C1CC1 | C1CO1 | 206.223 | 44.7522 | -1.1306 | 4 | 2 | 23 | 87.8 |
NC1(CC1)C(CCC#C)S(O)(=O)=O | C#CCCC(C1(N)CC1)S(=O)(=O)O | false | CCCCC(C(C)(C)C)C1(C)CC1 | C1CC1 | 203.263 | 49.556 | 0.1475 | 3 | 2 | 26 | 80.39 |
C=C1CC2NC1CCNNS2(=O)=O | C=C1CC2NC1CCNNS2(=O)=O | true | CC1CC2CC1CCCCC2(C)C | C=C1CC2NC1CCNNS2(=O)=O | 203.267 | 49.1439 | -0.9417 | 4 | 3 | 26 | 70.23 |
CNC1=CNC(C#CCC#N)=C1Cl | CNc1c[nH]c(C#CCC#N)c1Cl | false | CCCCCC1CCC(CC)C1C | c1cc[nH]c1 | 193.637 | 52.4574 | 1.97498 | 2 | 2 | 21 | 51.61 |
CN=C1C=C(N)C(Cl)=CN1C(C)=C | C=C(C)n1cc(Cl)c(N)cc1=NC | false | CCC1CC(C)C(C)CC1C(C)C | N=c1cccc[nH]1 | 197.669 | 56.3454 | 1.7448 | 3 | 1 | 25 | 43.31 |
CN1C=C(Cl)C(CCCC=O)=C1N | Cn1cc(Cl)c(CCCC=O)c1N | false | CCCCCC1C(C)CC(C)C1C | c1cc[nH]c1 | 200.669 | 53.8374 | 1.7823 | 3 | 1 | 26 | 48.02 |
ON=C1COC=CC2=C1C(Cl)=CS2 | ON=C1COC=Cc2scc(Cl)c21 | false | CCC1CCCCC2CCC(C)C12 | N=C1COC=Cc2sccc21 | 215.661 | 52.6385 | 2.5807 | 4 | 1 | 19 | 41.82 |
OC1C2C=CCC=CC2=CS1(=O)=O | O=S1(=O)C=C2C=CCC=CC2C1O | false | CC1C2CCCCCC2CC1(C)C | O=S1(=O)C=C2C=CCC=CC2C1 | 198.243 | 49.3966 | 0.7494 | 3 | 1 | 23 | 54.37 |
C1CC1C(C1CCC1)C1=CSC=N1 | c1nc(C(C2CCC2)C2CC2)cs1 | false | C1CCC(C(C2CCC2)C2CC2)C1 | c1nc(C(C2CCC2)C2CC2)cs1 | 193.315 | 54.92 | 3.4368 | 2 | 0 | 28 | 12.89 |
OS(=O)(=O)C(NC1=COC=C1)C=C | C=CC(Nc1ccoc1)S(=O)(=O)O | false | CCC(CC1CCCC1)C(C)(C)C | c1ccoc1 | 203.219 | 47.8643 | 1.0914 | 4 | 2 | 22 | 79.54 |
CCC(O)C#CC1=NN=C(CC)S1 | CCc1nnc(C#CC(O)CC)s1 | false | CCC(C)CCC1CCC(CC)C1 | c1nncs1 | 196.275 | 52.4628 | 1.2229 | 4 | 1 | 25 | 46.01 |
O=CCCC1(CO1)C1CNC(=S)N1 | O=CCCC1(C2CNC(=S)N2)CO1 | false | CCCCC1(C2CCC(C)C2)CC1 | S=C1NCC(C2CO2)N1 | 200.263 | 51.5054 | -0.4192 | 3 | 2 | 25 | 53.66 |
NN1C=C(Cl)C(COCCC#C)=C1 | C#CCCOCc1cn(N)cc1Cl | false | CCCCCCC1CC(C)CC1C | c1cc[nH]c1 | 198.653 | 52.6984 | 1.3952 | 3 | 1 | 24 | 40.18 |
CN1C(CC(=N)NO)C2CN2C1=S | CN1C(=S)N2CC2C1CC(=N)NO | false | CCC(C)CC1C(C)C(C)C2CC12 | S=C1NCC2CN12 | 200.267 | 51.9089 | -0.38433 | 3 | 3 | 25 | 62.36 |
CC1=NC2=NNC(=O)C2=CS1(=O)=O | CC1=NC2=NNC(=O)C2=CS1(=O)=O | true | CC1CCC2CC(C)C(C)(C)CC12 | O=C1NN=C2N=CS(=O)(=O)C=C12 | 199.191 | 45.6895 | -0.8396 | 5 | 1 | 18 | 87.96 |
OC1=C(SNC1=O)N1CC1CC#C | C#CCC1CN1c1s[nH]c(=O)c1O | false | CCCC1CC1C1CCC(C)C1C | O=c1cc(N2CC2)s[nH]1 | 196.231 | 51.1885 | 0.3539 | 4 | 2 | 21 | 56.1 |
OCC(=C)N1CCN(NC1=S)C=O | C=C(CO)N1CCN(C=O)NC1=S | false | CCC1CCC(C(C)CC)C(C)C1 | S=C1NCCNN1 | 201.251 | 51.4355 | -0.9441 | 3 | 2 | 24 | 55.81 |
CN(C)C1CS(=O)(=O)NOCC=C1 | CN(C)C1C=CCONS(=O)(=O)C1 | false | CC(C)C1CCCCCC(C)(C)C1 | O=S1(=O)CCC=CCON1 | 206.267 | 49.4895 | -0.6626 | 4 | 1 | 27 | 58.64 |
CCC1=C(N=C2N1SN=C2C)C#C | C#Cc1nc2c(C)nsn2c1CC | false | CCC1CC2C(C)CCC2C1CC | c1cn2sncc2n1 | 191.259 | 52.914 | 1.64292 | 4 | 0 | 22 | 30.19 |
CC1C23CN2CCOC3CS1(=O)=O | CC1C23CN2CCOC3CS1(=O)=O | true | CC1C(C)(C)CC2CCCC3CC231 | O=S1(=O)CC2OCCN3CC23C1 | 203.263 | 47.2928 | -0.7435 | 4 | 0 | 26 | 46.38 |
CC12CNC(CS(=O)(=O)N1)C1OC21 | CC12CNC(CS(=O)(=O)N1)C1OC12 | false | CC1(C)CC2CCC(C)(C1)C1CC21 | O=S1(=O)CC2NCC(N1)C1OC21 | 204.251 | 45.7792 | -1.5827 | 4 | 2 | 25 | 70.73 |
CC1NC1C1(N)CC1C1=NC=NS1 | CC1NC1C1(N)CC1c1ncns1 | false | CC1CC1C1(C)CC1C1CCCC1 | c1nsc(C2CC2C2CN2)n1 | 196.279 | 50.5711 | 0.0832 | 5 | 2 | 25 | 73.74 |
CN(N)C=NS(=O)(=O)C1(C)CNC1 | CN(N)C=NS(=O)(=O)C1(C)CNC1 | true | CC(C)CCC(C)(C)C1(C)CCC1 | C1CNC1 | 206.271 | 50.6369 | -1.4881 | 4 | 2 | 27 | 87.79 |
OC1CCC(NC2=C1SC=N2)C=O | O=CC1CCC(O)c2scnc2N1 | false | CCC1CCC(C)C2CCCC2C1 | c1nc2c(s1)CCCCN2 | 198.247 | 49.7825 | 0.9497 | 5 | 2 | 23 | 62.22 |
NC(=S)N1CCC(CC(O)C#N)=C1 | N#CC(O)CC1=CN(C(N)=S)CC1 | false | CCC(C)CC1CCC(C(C)C)C1 | C1=CNCC1 | 197.263 | 52.4282 | 0.09418 | 3 | 2 | 24 | 73.28 |
CC1CC2C(O)S(=O)(=O)C2C1C=C | C=CC1C(C)CC2C(O)S(=O)(=O)C12 | false | CCC1C(C)CC2C(C)C(C)(C)C12 | O=S1(=O)CC2CCCC21 | 202.275 | 49.6726 | 0.56 | 3 | 1 | 27 | 54.37 |
CC1=CC2CC3(C)N2C1=NS3(=O)=O | CC1=CC2CC3(C)N2C1=NS3(=O)=O | true | CC1CC2CC3(C)C2C1CC3(C)C | O=S1(=O)N=C2C=CC3CC1N23 | 198.247 | 48.7608 | 0.4787 | 3 | 0 | 23 | 49.74 |
CC1(NC(=S)NC2=C1C=CO2)C#C | C#CC1(C)NC(=S)Nc2occc21 | false | CCC1(C)CC(C)CC2CCCC21 | S=C1NCc2ccoc2N1 | 192.243 | 54.2494 | 1.428 | 2 | 2 | 21 | 37.2 |
NC(=N)C1CC2=C(CC1O)N=NS2 | N=C(N)C1Cc2snnc2CC1O | false | CC(C)C1CC2CCCC2CC1C | C1CCc2snnc2C1 | 198.251 | 48.7279 | -0.45023 | 5 | 3 | 23 | 95.88 |
CC(C)=C(CO)C1=C(SN=N1)C#N | CC(C)=C(CO)c1nnsc1C#N | false | CCC1CCCC1C(CC)C(C)C | c1csnn1 | 195.247 | 49.9778 | 1.19548 | 5 | 1 | 22 | 69.8 |
CC1N(N(C)C)C(=S)NCC=C1C | CC1=CCNC(=S)N(N(C)C)C1C | false | CC(C)C1C(C)CCCC(C)C1C | S=C1NCC=CCN1 | 199.323 | 59.3457 | 0.9879 | 2 | 1 | 30 | 18.51 |
COC1=C(N)SC2=C1OC(=O)C2C | COc1c(N)sc2c1OC(=O)C2C | false | CCC1C(C)CC2C(C)C(C)CC12 | O=C1Cc2sccc2O1 | 199.231 | 49.3334 | 1.3614 | 5 | 1 | 22 | 61.55 |
CC(=CS(=O)(=O)C(=C)C(O)=O)C#C | C#CC(C)=CS(=O)(=O)C(=C)C(=O)O | false | CCC(C)CC(C)(C)C(C)C(C)C | 200.215 | 48.2856 | 0.5365 | 3 | 1 | 21 | 71.44 | |
NC1CC(C#C)C2=C1CS(=O)(=O)N2 | C#CC1CC(N)C2=C1NS(=O)(=O)C2 | false | CCC1CC(C)C2CC(C)(C)CC12 | O=S1(=O)CC2=C(CCC2)N1 | 198.247 | 48.8639 | -0.8461 | 3 | 2 | 23 | 72.19 |
COCC(OC1CC1)C1=CSC=C1 | COCC(OC1CC1)c1ccsc1 | false | CCCC(CC1CC1)C1CCCC1 | c1cc(COC2CC2)cs1 | 198.287 | 53.043 | 2.6146 | 3 | 0 | 27 | 18.46 |
C=C1NC(=O)C2C1NC1=C2N=NS1 | C=C1NC(=O)C2c3nnsc3NC12 | false | CC1CC(C)C2C1CC1CCCC12 | C=C1NC(=O)C2c3nnsc3NC12 | 194.219 | 47.3434 | 0.0593 | 5 | 2 | 19 | 66.91 |
CC=CC=C1CCNC(=O)S1(=O)=O | CC=CC=C1CCNC(=O)S1(=O)=O | true | CCCCC1CCCC(C)C1(C)C | C=C1CCNC(=O)S1(=O)=O | 201.247 | 49.8325 | 0.9745 | 3 | 1 | 24 | 63.24 |
COCC(OC)(C#N)C1=CSN=C1 | COCC(C#N)(OC)c1cnsc1 | false | CCCC(CC)(CC)C1CCCC1 | c1cnsc1 | 198.247 | 48.29 | 1.15478 | 5 | 0 | 23 | 55.14 |
C1CC2=NSC=C2N=C2C=CNN12 | C1=CC2=Nc3csnc3CCN2N1 | false | C1CC2CCC3CCCC3CC2C1 | C1=CC2=Nc3csnc3CCN2N1 | 192.247 | 51.8947 | 1.0631 | 5 | 1 | 21 | 40.52 |
ON1C2CC2C(NC2CC2)S1(=O)=O | O=S1(=O)C(NC2CC2)C2CC2N1O | false | CC1C2CC2C(CC2CC2)C1(C)C | O=S1(=O)NC2CC2C1NC1CC1 | 204.251 | 44.386 | -0.5124 | 4 | 2 | 25 | 69.64 |
CNC=C1CCC(O)C=CS1(=O)=O | CNC=C1CCC(O)C=CS1(=O)=O | true | CCCC1CCC(C)CCC1(C)C | C=C1CCCC=CS1(=O)=O | 203.263 | 50.4433 | 0.1304 | 4 | 2 | 26 | 66.4 |
CNN=C1C=COC1CNC(N)=S | CNN=C1C=COC1CNC(N)=S | true | CCCC1CCCC1CCC(C)C | N=C1C=COC1 | 200.267 | 55.2958 | -0.6925 | 4 | 3 | 25 | 71.67 |
CC1=NSC(CNC(=S)NN=C)=C1 | C=NNC(=S)NCc1cc(C)ns1 | false | CCCC(C)CCC1CCC(C)C1 | c1cnsc1 | 214.319 | 58.9734 | 1.03122 | 4 | 2 | 23 | 49.31 |
OC(=O)C1CN=C2N(SN=C12)C=C | C=CN1SN=C2C1=NCC2C(=O)O | false | CCC1CCC2C(C(C)C)CCC12 | C1CC2=NSNC2=N1 | 197.219 | 50.4898 | 0.5626 | 5 | 1 | 20 | 65.26 |
CC(=C)S(=O)(=O)N1CCONC1=O | C=C(C)S(=O)(=O)N1CCONC1=O | false | CC1CCCCC1C(C)(C)C(C)C | O=C1NCCON1 | 206.223 | 44.9235 | -0.1934 | 4 | 1 | 23 | 75.71 |
CC#CC1(C)N=CNC2=NSN=C12 | CC#CC1(C)N=CNc2nsnc21 | false | CCCC1(C)CCCC2CCCC21 | C1=NCc2nsnc2N1 | 192.247 | 52.8257 | 1.2304 | 5 | 1 | 21 | 50.17 |
CC1NC2C3C1OC2(CO)S3(=O)=O | CC1NC2C3C1OC2(CO)S3(=O)=O | true | CCC12CC3C(C)CC1C3C2(C)C | O=S1(=O)C2OC3CNC2C31 | 205.235 | 43.7833 | -1.7689 | 5 | 2 | 24 | 75.63 |
CC(=N)N(CC#N)C1=CC(C)=CS1 | CC(=N)N(CC#N)c1cc(C)cs1 | false | CCCC(C(C)C)C1CCC(C)C1 | c1ccsc1 | 193.275 | 55.4157 | 2.38367 | 3 | 1 | 24 | 50.88 |
CN(C)C1=C2N(SNC2=O)N=C1C | Cc1nn2s[nH]c(=O)c2c1N(C)C | false | CC(C)C1C(C)CC2CCC(C)C21 | O=c1[nH]sn2nccc12 | 198.251 | 52.7537 | 0.45852 | 5 | 1 | 23 | 53.4 |
COC1CCC1COS(=O)(=O)CO | COC1CCC1COS(=O)(=O)CO | true | CCC1CCC1CCC(C)(C)CC | C1CCC1 | 210.251 | 45.4786 | -0.2924 | 5 | 1 | 27 | 72.83 |
CC(C=O)C1=CC2=C(O1)C(C)=NS2 | Cc1nsc2cc(C(C)C=O)oc12 | false | CCC(C)C1CC2CCC(C)C2C1 | c1cc2sncc2o1 | 195.243 | 51.102 | 2.50012 | 4 | 0 | 22 | 43.1 |
CC=CC1=C(N)OC=C1S(O)(=O)=O | CC=Cc1c(S(=O)(=O)O)coc1N | false | CCCC1C(C)CCC1C(C)(C)C | c1ccoc1 | 203.219 | 47.643 | 1.1416 | 4 | 2 | 22 | 93.53 |
OCC1C2NC2C(NS1(=O)=O)C#N | N#CC1NS(=O)(=O)C(CO)C2NC12 | false | CCC1CC(C)(C)C(CC)C2CC12 | O=S1(=O)CC2NC2CN1 | 203.223 | 43.042 | -2.48712 | 5 | 3 | 22 | 112.13 |
C1CC2C1CCCN2C1=CN=NS1 | c1nnsc1N1CCCC2CCC21 | false | C1CCC(C2CCCC3CCC32)C1 | c1nnsc1N1CCCC2CCC21 | 195.291 | 53.001 | 1.9169 | 4 | 0 | 26 | 29.02 |
CC12CC1OC=CCOCS2(=O)=O | CC12CC1OC=CCOCS2(=O)=O | true | CC1(C)CCCCCCC2CC21C | O=S1(=O)COCC=COC2CC21 | 204.247 | 46.7738 | 0.4502 | 4 | 0 | 25 | 52.6 |
C=C1CCNCC2=C(O1)SC(=O)N2 | C=C1CCNCc2[nH]c(=O)sc2O1 | false | CC1CCCCC2CC(C)CC2C1 | C=C1CCNCc2[nH]c(=O)sc2O1 | 198.247 | 51.0314 | 0.8222 | 4 | 2 | 23 | 54.12 |
CC(=COS(=O)(=O)C=O)C(C)(C)O | CC(=COS(=O)(=O)C=O)C(C)(C)O | true | CCC(C)(C)CCC(C)C(C)(C)C | 208.235 | 46.8101 | 0.1977 | 5 | 1 | 25 | 80.67 | |
NC1=NC(=CO1)C1=CSC=C1C=C | C=Cc1cscc1-c1coc(N)n1 | false | CCC1CCCC1C1CCC(C)C1 | c1nc(-c2ccsc2)co1 | 192.243 | 54.3194 | 2.6283 | 4 | 1 | 21 | 52.05 |
CN1CC2(CN2)C2(C)NS(=O)(=O)C12 | CN1CC2(CN2)C2(C)NS(=O)(=O)C12 | true | CC1CC2(CC2)C2(C)CC(C)(C)C12 | O=S1(=O)NC2C1NCC21CN1 | 203.267 | 47.6122 | -1.7084 | 4 | 2 | 26 | 71.35 |
OC12C(CC#C)C1NCCS2(=O)=O | C#CCC1C2NCCS(=O)(=O)C12O | false | CCCC1C2CCCC(C)(C)C12C | O=S1(=O)CCNC2CC21 | 201.247 | 47.4673 | -1.2853 | 4 | 2 | 24 | 66.4 |
CC(=C)C1=COC2=C(C1)SC(O)=C2 | C=C(C)C1=COc2cc(O)sc2C1 | false | CC1CC2CCC(C(C)C)CC2C1 | C1=COc2ccsc2C1 | 194.255 | 53.2128 | 2.8486 | 3 | 1 | 23 | 29.46 |
O=S1(=O)CNN2N=C3C=CCC3=C12 | O=S1(=O)CNn2nc3c(c21)CC=C3 | false | CC1(C)CCC2CC3CCCC3C21 | O=S1(=O)CNn2nc3c(c21)CC=C3 | 197.219 | 46.3785 | -0.2593 | 5 | 1 | 20 | 63.99 |
C=CC1=CC(=CS1)C(=N)N1CCC1 | C=Cc1cc(C(=N)N2CCC2)cs1 | false | CCC1CCC(C(C)C2CCC2)C1 | N=C(c1ccsc1)N1CCC1 | 192.287 | 57.4287 | 2.42217 | 2 | 1 | 25 | 27.09 |
OS(=O)(=O)COC1OC=CC2CC12 | O=S(=O)(O)COC1OC=CC2CC21 | false | CC(C)(C)CCC1CCCC2CC12 | C1=CC2CC2CO1 | 206.219 | 43.1106 | 0.3544 | 4 | 1 | 23 | 72.83 |
N=C(C#N)N1CCCOS(=O)(=O)C1 | N#CC(=N)N1CCCOS(=O)(=O)C1 | false | CCC(C)C1CCCCC(C)(C)C1 | O=S1(=O)CNCCCO1 | 203.223 | 44.4015 | -0.50315 | 5 | 1 | 22 | 94.25 |
ClC1=C(SC=C1C1=NC=NN1)C#C | C#Cc1scc(-c2ncn[nH]2)c1Cl | false | CCC1CCC(C2CCCC2)C1C | c1n[nH]c(-c2ccsc2)n1 | 209.661 | 52.6407 | 2.1679 | 3 | 1 | 17 | 41.57 |
ClC1=C(NCC=O)N=CN=CC1=O | O=CCNc1ncncc(=O)c1Cl | false | CCCCC1CCCCC(C)C1C | O=c1ccncnc1 | 199.597 | 47.8657 | 0.101 | 5 | 1 | 19 | 71.95 |
OCC1=NN2C(CCNC2=O)=C1Cl | O=C1NCCc2c(Cl)c(CO)nn21 | false | CCC1CC2C(C)CCCC2C1C | O=C1NCCc2ccnn21 | 201.613 | 45.6605 | 0.1426 | 4 | 2 | 21 | 67.15 |
CCC1=C(NCCOC)SC(C)=C1 | CCc1cc(C)sc1NCCOC | false | CCCCCC1CC(C)CC1CC | c1ccsc1 | 199.319 | 58.7997 | 2.67722 | 3 | 1 | 30 | 21.26 |
NCC(C#C)C(N)C1=CC(Cl)=CN1 | C#CC(CN)C(N)c1cc(Cl)c[nH]1 | false | CCC(CC)C(C)C1CCC(C)C1 | c1cc[nH]c1 | 197.669 | 54.1085 | 0.876 | 2 | 3 | 25 | 67.83 |
NC1=CC(=O)N(C1)S(=O)(=O)C1CN1 | NC1=CC(=O)N(S(=O)(=O)C2CN2)C1 | false | CC1CC(C)C(C(C)(C)C2CC2)C1 | O=C1C=CCN1S(=O)(=O)C1CN1 | 203.223 | 44.6939 | -2.0697 | 5 | 2 | 22 | 102.41 |
ClC1=C2OC(=CN2C=C1)C(=O)C#C | C#CC(=O)c1cn2ccc(Cl)c2o1 | false | CCC(C)C1CC2CCC(C)C2C1 | c1cc2occn2c1 | 193.589 | 47.8365 | 2.0016 | 3 | 0 | 17 | 34.62 |
CCC1OCC1N(C)S(=O)(=O)OC | CCC1OCC1N(C)S(=O)(=O)OC | true | CCC1CCC1C(C)C(C)(C)CC | C1COC1 | 209.267 | 47.5108 | -0.0132 | 4 | 0 | 28 | 55.84 |
OC1=CNOCC(=O)C2=NSC=C12 | O=C1CONC=C(O)c2csnc21 | false | CC1CCCCC(C)C2CCCC12 | O=C1CONC=Cc2csnc21 | 198.203 | 46.138 | 0.717 | 6 | 2 | 19 | 71.45 |
CC1=CN(NC2=C(C1)C=CS2)C=O | CC1=CN(C=O)Nc2sccc2C1 | false | CCC1CC(C)CC2CCCC2C1 | C1=CNNc2sccc2C1 | 194.259 | 53.3057 | 1.9933 | 3 | 1 | 23 | 32.34 |
NC(C1=NSC(C=C)=N1)C1(N)CC1 | C=Cc1nc(C(N)C2(N)CC2)ns1 | false | CCC1CCC(C(C)C2(C)CC2)C1 | c1nc(CC2CC2)ns1 | 196.279 | 53.0808 | 0.6722 | 5 | 2 | 25 | 77.82 |
CCC1(CCO1)C1=C(Cl)C=C(O)S1 | CCC1(c2sc(O)cc2Cl)CCO1 | false | CCC1(C2CC(C)CC2C)CCC1 | c1csc(C2CCO2)c1 | 218.705 | 53.5318 | 3.1327 | 3 | 1 | 24 | 29.46 |
NCCCOC1=CSC=C1C1CN1 | NCCCOc1cscc1C1CN1 | false | CCCCCC1CCCC1C1CC1 | c1cc(C2CN2)cs1 | 198.291 | 54.2291 | 1.12 | 4 | 2 | 27 | 57.19 |
CC(=N)NCC1=CN=CC(N)=C1Cl | CC(=N)NCc1cncc(N)c1Cl | false | CC(C)CCC1CCCC(C)C1C | c1ccncc1 | 198.657 | 53.8998 | 1.40397 | 3 | 3 | 24 | 74.79 |
CN1C=CC=C(CN)C=CNC1=S | Cn1cccc(CN)cc[nH]c1=S | false | CCC1CCCC(C)C(C)CCC1 | S=c1[nH]cccccc[nH]1 | 195.291 | 56.1171 | 1.66579 | 3 | 2 | 26 | 46.74 |
O=S1(=O)C2COC(C2)COC1C#N | N#CC1OCC2CC(CO2)S1(=O)=O | false | CCC1CCC2CCC(C2)C1(C)C | O=S1(=O)COCC2CC1CO2 | 203.219 | 42.4178 | -0.56142 | 5 | 0 | 22 | 76.39 |
CC1C(CC#C)C(=O)C(C)S1(=O)=O | C#CCC1C(=O)C(C)S(=O)(=O)C1C | false | CCCC1C(C)C(C)C(C)(C)C1C | O=C1CCS(=O)(=O)C1 | 200.259 | 49.7908 | 0.4004 | 3 | 0 | 25 | 51.21 |
NCCC1CC(CN)COS1(=O)=O | NCCC1CC(CN)COS1(=O)=O | true | CCCC1CC(CC)CCC1(C)C | O=S1(=O)CCCCO1 | 208.283 | 49.4926 | -0.9712 | 5 | 2 | 29 | 95.41 |
CC1CCC2(C(N)C12)C1=NC=NS1 | CC1CCC2(c3ncns3)C(N)C12 | false | CC1CCC2(C3CCCC3)C(C)C12 | c1nsc(C23CCCC2C3)n1 | 195.291 | 51.4504 | 1.1629 | 4 | 1 | 26 | 51.8 |
O=S(=O)(CCC1CN1)NCC1CN1 | O=S(=O)(CCC1CN1)NCC1CN1 | true | CC(C)(CCC1CC1)CCC1CC1 | O=S(=O)(CCC1CN1)NCC1CN1 | 205.283 | 49.9879 | -1.7605 | 4 | 3 | 28 | 90.05 |
O=C1CNCC2=C(C=CC1)N=NS2 | O=C1CC=Cc2nnsc2CNC1 | false | CC1CCCC2CCCC2CCC1 | O=C1CC=Cc2nnsc2CNC1 | 195.247 | 50.2737 | 0.6137 | 5 | 1 | 22 | 54.88 |
CC1C2N1C(=NN)S(=O)(=O)OC2=C | C=C1OS(=O)(=O)C(=NN)N2C(C)C12 | false | CCC1C2C(C)C2C(C)CC1(C)C | C=C1OS(=O)(=O)C(=N)N2CC12 | 203.223 | 45.8562 | -0.8375 | 5 | 1 | 22 | 84.76 |
CC(N)CON=CNC(=S)N(C)C | CC(N)CON=CNC(=S)N(C)C | true | CC(C)CCCCCC(C)C(C)C | 204.299 | 57.5141 | -0.2704 | 4 | 2 | 29 | 62.88 | |
OC(CS(=O)(=O)NNC1CC1)C#N | N#CC(O)CS(=O)(=O)NNC1CC1 | false | CCC(C)CC(C)(C)CCC1CC1 | C1CC1 | 205.239 | 44.7 | -1.54272 | 5 | 3 | 24 | 102.22 |
CCC1ONC(=S)NC2CC1(N)C2 | CCC1ONC(=S)NC2CC1(N)C2 | true | CCC1CCC(C)CC2CC1(C)C2 | S=C1NOCC2CC(C2)N1 | 201.295 | 53.9738 | 0.0342 | 3 | 3 | 28 | 59.31 |
CC(=C)CC1=NN(N=C1C)C(N)=S | C=C(C)Cc1nn(C(N)=S)nc1C | false | CC(C)CC1CC(C(C)C)CC1C | c1cn[nH]n1 | 196.279 | 55.4604 | 0.79682 | 4 | 1 | 25 | 56.73 |
CC1=C2OCC3NC3C=CC(S2)=N1 | Cc1nc2sc1OCC1NC1C=C2 | false | CC1CC2CCC3CC3CCC1C2 | C1=CC2NC2COc2cnc1s2 | 194.259 | 52.0917 | 1.19752 | 4 | 1 | 23 | 44.06 |
CC1CNC(=S)N1CC(C=O)C#N | CC1CNC(=S)N1CC(C#N)C=O | false | CCC(CC)CC1C(C)CCC1C | S=C1NCCN1 | 197.263 | 51.9357 | -0.09632 | 3 | 1 | 24 | 56.13 |
C=CCN1N=CCC1C1=CC=CS1 | C=CCN1N=CCC1c1cccs1 | false | CCCC1CCCC1C1CCCC1 | C1=NNC(c2cccs2)C1 | 192.287 | 57.072 | 2.6667 | 3 | 0 | 25 | 15.6 |
CCOC1=CN=C(ON=CNC)S1 | CCOc1cnc(ON=CNC)s1 | false | CCCCCC1CCC(CCC)C1 | c1cscn1 | 201.251 | 51.4627 | 1.0833 | 5 | 1 | 24 | 55.74 |
CCC1CON(C=N)C(=S)N1N=C | C=NN1C(=S)N(C=N)OCC1CC | false | CCC1CCC(CC)C(CC)C1C | S=C1NCCON1 | 200.267 | 54.6397 | 0.82177 | 4 | 1 | 25 | 51.92 |
CC1=C2OC(C)(C)C=C2OS1(=O)=O | CC1=C2OC(C)(C)C=C2OS1(=O)=O | true | CC1C2CC(C)(C)CC2CC1(C)C | O=S1(=O)C=C2OCC=C2O1 | 202.231 | 45.9518 | 1.2706 | 4 | 0 | 23 | 52.6 |
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