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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=C1CCC2=C(Cl)C(=O)ON2C1 | CC=C1CCc2c(Cl)c(=O)on2C1 | false | CCC1CCC2C(C1)CC(C)C2C | C=C1CCc2cc(=O)on2C1 | 199.637 | 50.056 | 1.9872 | 3 | 0 | 23 | 35.14 |
CCC1=CC2C(C)N2N(C)S1(=O)=O | CCC1=CC2C(C)N2N(C)S1(=O)=O | true | CCC1CC2C(C)C2C(C)C1(C)C | O=S1(=O)C=CC2CN2N1 | 202.279 | 50.1458 | 0.5432 | 3 | 0 | 27 | 40.39 |
CC1(CCC1O)C(N)C1=NC=CS1 | CC1(C(N)c2nccs2)CCC1O | false | CC1CCC1(C)C(C)C1CCCC1 | c1csc(CC2CCC2)n1 | 198.291 | 52.3902 | 1.3039 | 4 | 2 | 27 | 59.14 |
C(OC1=NSN=N1)C1C=CC2NC12 | C1=CC2NC2C1COc1nnsn1 | false | C1CCC(CCC2CCC3CC23)C1 | C1=CC2NC2C1COc1nnsn1 | 196.235 | 46.5407 | -0.1617 | 6 | 1 | 21 | 69.84 |
NC1CCC(CC2=CC(N)=CS2)=C1 | Nc1csc(CC2=CC(N)CC2)c1 | false | CC1CCC(CC2CCC(C)C2)C1 | C1=C(Cc2cccs2)CCC1 | 194.303 | 57.7278 | 1.9203 | 3 | 2 | 27 | 52.04 |
CC(CC=C)C(=O)N(N=C)C(N)=S | C=CCC(C)C(=O)N(N=C)C(N)=S | false | CCCC(C)C(C)C(CC)C(C)C | 199.279 | 57.1584 | 0.8864 | 3 | 1 | 26 | 58.69 | |
CC1CNCC2=C1NC1=C2C=NS1 | CC1CNCc2c1[nH]c1sncc21 | false | CC1CCCC2C1CC1CCCC12 | c1nsc2[nH]c3c(c12)CNCC3 | 193.275 | 54.0924 | 1.8311 | 3 | 2 | 24 | 40.71 |
CNCC1CC(=CN1)S(=O)(=O)NO | CNCC1CC(S(=O)(=O)NO)=CN1 | false | CCCC1CCC(C(C)(C)CC)C1 | C1=CNCC1 | 207.255 | 47.3924 | -1.2823 | 5 | 4 | 26 | 90.46 |
COS(=O)(=O)C1=CCC=CCCO1 | COS(=O)(=O)C1=CCC=CCCO1 | true | CCC(C)(C)C1CCCCCCC1 | C1=CCCOC=CC1 | 204.247 | 48.3378 | 1.1706 | 4 | 0 | 25 | 52.6 |
CC1CCC(NC2=NSN=N2)C1=C | C=C1C(C)CCC1Nc1nnsn1 | false | CC1CCC(CC2CCCC2)C1C | C=C1CCCC1Nc1nnsn1 | 196.279 | 52.6527 | 1.6997 | 5 | 1 | 25 | 50.7 |
CC1=CCC23CC2CNN3C(=S)N1 | CC1=CCC23CC2CNN3C(=S)N1 | true | CC1CCC23CC2CCC3C(C)C1 | S=C1NC=CCC23CC2CNN13 | 195.291 | 54.7874 | 0.7473 | 2 | 2 | 26 | 27.3 |
CCC(OC=C)=COC1=NSN=C1 | C=COC(=COc1cnsn1)CC | false | CCCC(CC)CCC1CCCC1 | c1cnsn1 | 198.247 | 50.193 | 2.3284 | 5 | 0 | 23 | 44.24 |
CN=CN1CC2=C(N1)C(O)=C(O)S2 | CN=CN1Cc2sc(O)c(O)c2N1 | false | CCCC1CC2CC(C)C(C)C2C1 | c1cc2c(s1)CNN2 | 199.235 | 51.2303 | 0.9599 | 5 | 3 | 22 | 68.09 |
O=S1(=O)CC(=CCC2COC12)C#N | N#CC1=CCC2COC2S(=O)(=O)C1 | false | CCC1CCC2CCC2C(C)(C)C1 | O=S1(=O)CC=CCC2COC21 | 199.231 | 45.3298 | 0.22738 | 4 | 0 | 22 | 67.16 |
CC1ON2C(=CC=C(Cl)C2=N)C1O | CC1On2c(ccc(Cl)c2=N)C1O | false | CC1CC2C(C)C(C)CCC2C1C | N=c1cccc2n1OCC2 | 200.625 | 46.2985 | 0.48507 | 4 | 2 | 22 | 58.24 |
CN=C1NCCN(C)N(C)S1(=O)=O | CN=C1NCCN(C)N(C)S1(=O)=O | true | CCC1CCCC(C)C(C)C1(C)C | N=C1NCCNNS1(=O)=O | 206.271 | 50.6745 | -1.3162 | 4 | 1 | 27 | 65.01 |
CNC(=S)NCC(C)NC(=N)C#N | CNC(=S)NCC(C)NC(=N)C#N | true | CCC(C)CCC(C)CC(C)CC | 199.283 | 55.5978 | -0.44075 | 3 | 4 | 26 | 83.73 | |
CC(=C)C(CO)C(=C)S(=O)(=O)NO | C=C(C)C(CO)C(=C)S(=O)(=O)NO | false | CCC(C(C)C)C(C)C(C)(C)CC | 207.251 | 48.3718 | -0.0067 | 4 | 3 | 26 | 86.63 | |
CC1CS(=O)(=O)C(=C)CC2C(O)C12 | C=C1CC2C(O)C2C(C)CS1(=O)=O | false | CC1CC(C)(C)C(C)CC2C(C)C12 | C=C1CC2CC2CCS1(=O)=O | 202.275 | 49.6946 | 0.5616 | 3 | 1 | 27 | 54.37 |
CC(=NN=C)C1=CC2=NSN=C2C1 | C=NN=C(C)C1=Cc2nsnc2C1 | false | CCCC(C)C1CC2CCCC2C1 | C1=Cc2nsnc2C1 | 192.247 | 54.248 | 1.5541 | 5 | 0 | 21 | 50.5 |
OC1CC(=O)CNC1C1=CN=CS1 | O=C1CNC(c2cncs2)C(O)C1 | false | CC1CCC(C2CCCC2)C(C)C1 | O=C1CCC(c2cncs2)NC1 | 198.247 | 48.4885 | 0.1075 | 5 | 2 | 23 | 62.22 |
CN1C2C3CC(CNC1=S)C2CO3 | CN1C(=S)NCC2CC3OCC2C31 | false | CC1CCC2CC3CCC2C3C1C | S=C1NCC2CC3OCC2C3N1 | 198.291 | 53.4887 | 0.2098 | 2 | 1 | 27 | 24.5 |
CC1OCC1C1=C(C=C)C(N)=NS1 | C=Cc1c(N)nsc1C1COC1C | false | CCC1C(C)CCC1C1CCC1C | c1cc(C2COC2)sn1 | 196.275 | 54.7724 | 1.8706 | 4 | 1 | 25 | 48.14 |
NC=C(C#N)C1=NC(OC=O)=CS1 | N#CC(=CN)c1nc(OC=O)cs1 | false | CCCC1CCC(C(CC)CC)C1 | c1cscn1 | 195.203 | 46.5834 | 0.50148 | 6 | 1 | 18 | 89 |
S=C1NC2CC2NC2(CC2N1)C#C | C#CC12CC1NC(=S)NC1CC1N2 | false | CCC12CC3CC3CC(C)CC1C2 | S=C1NC2CC2NC2CC2N1 | 193.275 | 54.1671 | -0.6611 | 2 | 3 | 24 | 36.09 |
NN=C1C2COC3C2NC(=S)NC13 | NN=C1C2COC3C1NC(=S)NC23 | false | CCC1C2CCC3C1CC(C)CC23 | N=C1C2COC3C1NC(=S)NC23 | 198.251 | 51.2978 | -1.4554 | 4 | 3 | 23 | 71.67 |
CN=C1SNC(=N1)C(C)C(O)C=C | C=CC(O)C(C)c1nc(=NC)s[nH]1 | false | CCC1CCC(C(C)C(C)CC)C1 | N=c1nc[nH]s1 | 199.279 | 52.5705 | 0.6521 | 4 | 2 | 26 | 61.27 |
CN=C1N=CC(Cl)=C2CCOC2=N1 | CN=c1ncc(Cl)c2c(n1)OCC2 | false | CCC1CCC(C)C2CCCC2C1 | N=c1nccc2c(n1)OCC2 | 197.625 | 47.728 | 0.5954 | 4 | 0 | 21 | 47.37 |
CC1C(N(O)C(=S)N1C)C1(C)CC1 | CC1C(C2(C)CC2)N(O)C(=S)N1C | false | CC1C(C)C(C)C(C2(C)CC2)C1C | S=C1NCC(C2CC2)N1 | 200.307 | 54.5775 | 1.4651 | 2 | 1 | 29 | 26.71 |
CS(=O)(=O)CN1C(C=O)C1C(N)=N | CS(=O)(=O)CN1C(C=O)C1C(=N)N | false | CCC1C(CC(C)(C)C)C1C(C)C | C1CN1 | 205.239 | 47.1039 | -1.82383 | 5 | 2 | 24 | 104.09 |
CC1OC2CC(C)(C(C)O1)S2(=O)=O | CC1OC(C)C2(C)CC(O1)S2(=O)=O | false | CC1CC2CC(C)(C(C)C1)C2(C)C | O=S1(=O)C2COCOC1C2 | 206.263 | 46.8238 | 0.671 | 4 | 0 | 27 | 52.6 |
CN1C2C(N)CC2C(NC1=S)=NO | CN1C(=S)NC(=NO)C2CC(N)C21 | false | CCC1CC(C)C(C)C2C(C)CC12 | N=C1NC(=S)NC2CCC12 | 200.267 | 52.5886 | -0.6902 | 4 | 3 | 25 | 73.88 |
N=C1NNS(=O)(=O)C2(CO2)CCO1 | N=C1NNS(=O)(=O)C2(CCO1)CO2 | false | CC1CCCC2(CC2)C(C)(C)CC1 | N=C1NNS(=O)(=O)C2(CCO1)CO2 | 207.211 | 42.1699 | -1.50803 | 5 | 3 | 22 | 103.81 |
CC=CN=CN=C(N)CS(N)(=O)=O | CC=CN=CN=C(N)CS(N)(=O)=O | true | CCCCCCC(C)CC(C)(C)C | 204.255 | 52.9026 | -0.806 | 3 | 2 | 25 | 110.9 | |
O=CC1CCS(=O)(=O)C2CC=CC12 | O=CC1CCS(=O)(=O)C2CC=CC12 | true | CCC1CCC(C)(C)C2CCCC12 | O=S1(=O)CCCC2C=CCC21 | 200.259 | 48.9928 | 0.5647 | 3 | 0 | 25 | 51.21 |
NC1CC2OC1CC2C1=CSC=N1 | NC1CC2OC1CC2c1cscn1 | false | CC1CC2CC1CC2C1CCCC1 | c1nc(C2CC3CCC2O3)cs1 | 196.275 | 50.7254 | 1.1152 | 4 | 1 | 25 | 48.14 |
O=C1CN=C(CO1)NC(=S)N1CC1 | O=C1CN=C(NC(=S)N2CC2)CO1 | false | CC1CCC(CC(C)C2CC2)CC1 | O=C1CN=C(NC(=S)N2CC2)CO1 | 199.235 | 50.5677 | -0.8682 | 4 | 1 | 22 | 53.7 |
NC1=C(Cl)C2=C(N1)C1C3CCC1C23 | Nc1[nH]c2c(c1Cl)C1C3CCC1C23 | false | CC1CC2C3C4CCC3C4C2C1C | c1cc2c([nH]1)C1C3CCC1C23 | 194.665 | 51.9111 | 2.4709 | 1 | 2 | 24 | 41.81 |
C=CN1C(=S)NC(C#C)(C#N)C1=O | C#CC1(C#N)NC(=S)N(C=C)C1=O | false | CCC1C(C)CC(CC)(CC)C1C | O=C1CNC(=S)N1 | 191.215 | 49.9537 | -0.25782 | 3 | 1 | 18 | 56.13 |
C=C1CC(=O)NS(=O)(=O)C11COC1 | C=C1CC(=O)NS(=O)(=O)C12COC2 | false | CC1CC(C)C2(CCC2)C(C)(C)C1 | C=C1CC(=O)NS(=O)(=O)C12COC2 | 203.219 | 44.3695 | -0.8387 | 4 | 1 | 22 | 72.47 |
CC1=C(CN)C(OC=O)=NS1(=O)=O | CC1=C(CN)C(OC=O)=NS1(=O)=O | true | CCCC1CC(C)(C)C(C)C1CC | O=S1(=O)C=CC=N1 | 204.207 | 45.2582 | -0.866 | 5 | 1 | 21 | 98.82 |
NCC1CC(O1)C1=C(N)N=C(N)S1 | NCC1CC(c2sc(N)nc2N)O1 | false | CCC1CC(C2CC(C)CC2C)C1 | c1ncc(C2CCO2)s1 | 200.267 | 52.2242 | 0.0962 | 6 | 3 | 25 | 100.18 |
NCC=C1C(=C)C(=NS1(=O)=O)C#C | C#CC1=NS(=O)(=O)C(=CCN)C1=C | false | CCCC1C(C)C(CC)CC1(C)C | C=C1C=NS(=O)(=O)C1=C | 196.231 | 51.4652 | -0.1972 | 3 | 1 | 21 | 72.52 |
C1C=CC2C=NNC12C1=CSN=N1 | C1=CC2C=NNC2(c2csnn2)C1 | false | C1CCC(C23CCCC2CCC3)C1 | C1=CC2C=NNC2(c2csnn2)C1 | 192.247 | 50.4617 | 0.8985 | 5 | 1 | 21 | 50.17 |
NC1(CNC2C(CO)C12)S(O)(=O)=O | NC1(S(=O)(=O)O)CNC2C(CO)C21 | false | CCC1C2CCC(C)(C(C)(C)C)C12 | C1CC2CC2N1 | 208.239 | 44.3235 | -2.2607 | 5 | 4 | 25 | 112.65 |
NCC1=C2C(SC3=C2SC=N3)=CO1 | NCc1occ2sc3ncsc3c12 | false | CCC1CCC2CC3CCCC3C12 | c1nc2sc3cocc3c2s1 | 210.283 | 55.1604 | 2.5627 | 5 | 1 | 19 | 52.05 |
CC1(N)CNC2=NC(OC=C1)=NS2 | CC1(N)C=COc2nsc(n2)NC1 | false | CC1(C)CCCC2CCC(CC1)C2 | C1=COc2nsc(n2)NCC1 | 198.251 | 50.7591 | 0.5735 | 6 | 2 | 23 | 73.06 |
CNS(=O)(=O)C#CCC1(CO1)C#N | CNS(=O)(=O)C#CCC1(C#N)CO1 | false | CCC(C)(C)CCCC1(CC)CC1 | C1CO1 | 200.219 | 44.6685 | -0.82082 | 4 | 1 | 21 | 82.49 |
CN1CCC2(C1)NC1=C2NSC1=N | CN1CCC2(C1)Nc1c2[nH]sc1=N | false | CC1CCC2(C1)CC1C(C)CCC12 | N=c1s[nH]c2c1NC21CCNC1 | 196.279 | 51.9391 | 0.51197 | 4 | 3 | 25 | 54.91 |
CN1CC(C1S(C)(=O)=O)C(=C)C=C | C=CC(=C)C1CN(C)C1S(C)(=O)=O | false | CCC(C)C1CC(C)C1C(C)(C)C | C1CNC1 | 201.291 | 54.0888 | 0.6609 | 3 | 0 | 28 | 37.38 |
CC1=CNS(=O)(=O)COCC(=C)C1 | C=C1COCS(=O)(=O)NC=C(C)C1 | false | CC1CCCC(C)(C)CCC(C)C1 | C=C1CC=CNS(=O)(=O)COC1 | 203.263 | 50.3885 | 0.7436 | 3 | 1 | 26 | 55.4 |
CC1CC(CC=NN)NS(=O)(=O)N1 | CC1CC(CC=NN)NS(=O)(=O)N1 | true | CCCCC1CC(C)CC(C)(C)C1 | O=S1(=O)NCCCN1 | 206.271 | 50.3546 | -1.0942 | 4 | 3 | 27 | 96.58 |
CC(=C)COCC(O)S(=O)(=O)C=C | C=CS(=O)(=O)C(O)COCC(=C)C | false | CCC(C)(C)C(C)CCCC(C)C | 206.263 | 50.7566 | 0.4558 | 4 | 1 | 27 | 63.6 | |
OS(=O)(=O)CC(=C)C(C=O)C1CC1 | C=C(CS(=O)(=O)O)C(C=O)C1CC1 | false | CCC(C(C)CC(C)(C)C)C1CC1 | C1CC1 | 204.247 | 47.8336 | 0.6555 | 3 | 1 | 25 | 71.44 |
CNNC(=NO)N(C)C1=CSC=C1 | CNNC(=NO)N(C)c1ccsc1 | false | CCCC(CC)C(C)C1CCCC1 | c1ccsc1 | 200.267 | 54.1389 | 0.6535 | 4 | 3 | 25 | 59.89 |
CC=CC(=C)C1(N)C=COS1(=O)=O | C=C(C=CC)C1(N)C=COS1(=O)=O | false | CCCC(C)C1(C)CCCC1(C)C | O=S1(=O)CC=CO1 | 201.247 | 50.0172 | 0.6474 | 4 | 1 | 24 | 69.39 |
OC1=C(Cl)C=C2OC=NNC1=C2Cl | Oc1c(Cl)cc2c(Cl)c1NN=CO2 | false | CC1CC2CCCCC(C1C)C2C | C1=NNc2cccc(c2)O1 | 219.027 | 50.8695 | 2.4466 | 4 | 2 | 17 | 53.85 |
CN1C(=S)N2CC2C(C)(CO)C1=C | C=C1N(C)C(=S)N2CC2C1(C)CO | false | CCC1(C)C(C)C(C)C(C)C2CC21 | C=C1CC2CN2C(=S)N1 | 198.291 | 55.1878 | 0.4132 | 2 | 1 | 27 | 26.48 |
C=CC1CS(=O)(=O)C(ON=C)=NN1 | C=CC1CS(=O)(=O)C(ON=C)=NN1 | true | CCCC1CCC(CC)CC1(C)C | O=S1(=O)C=NNCC1 | 203.223 | 48.9765 | -0.5378 | 6 | 1 | 22 | 80.12 |
OCCC=CCC1NC(=S)NC1=O | O=C1NC(=S)NC1CC=CCCO | false | CCCCCCC1CC(C)CC1C | O=C1CNC(=S)N1 | 200.263 | 53.1242 | -0.312 | 3 | 3 | 25 | 61.36 |
NC(=N)NC1=C(C=CC#N)C=CS1 | N#CC=Cc1ccsc1NC(=N)N | false | CCCCC1CCCC1CC(C)C | c1ccsc1 | 192.247 | 54.5028 | 1.59025 | 3 | 3 | 21 | 85.69 |
CC1COC2C3CCN(C(N)=S)C123 | CC1COC2C3CCN(C(N)=S)C132 | false | CC(C)C1CCC2C3CCC(C)C132 | C1CC2C3OCCC23N1 | 198.291 | 53.2334 | 0.3392 | 2 | 1 | 27 | 38.49 |
OCC12CN1S(=O)(=O)C1=NOC=C21 | O=S1(=O)c2nocc2C2(CO)CN21 | false | CCC12CC1C(C)(C)C1CCCC12 | O=S1(=O)c2nocc2C2CN21 | 202.191 | 39.1586 | -1.1199 | 5 | 1 | 19 | 83.41 |
CN1C=NN2C=C(C=C12)S(C)(=O)=O | Cn1cnn2cc(S(C)(=O)=O)cc12 | false | CC1CCC2CC(C(C)(C)C)CC12 | c1cc2[nH]cnn2c1 | 199.235 | 47.2728 | 0.0763 | 5 | 0 | 22 | 56.37 |
N=C1SC2=NN1C=CC#CCNC2 | N=c1sc2nn1C=CC#CCNC2 | false | CC1CC2CCCCCCCC1C2 | N=c1sc2nn1C=CC#CCNC2 | 192.247 | 50.7714 | 0.00137 | 5 | 2 | 21 | 53.7 |
CC12CC1CCNC(C2)S(N)(=O)=O | CC12CC1CCNC(S(N)(=O)=O)C2 | false | CC(C)(C)C1CCCC2CC2(C)C1 | C1CC2CC2CCN1 | 204.295 | 50.3459 | 0.0106 | 3 | 2 | 29 | 72.19 |
CC1CC2(OC2C(=O)O1)S(C)(=O)=O | CC1CC2(S(C)(=O)=O)OC2C(=O)O1 | false | CC1CC(C)C2CC2(C(C)(C)C)C1 | O=C1OCCC2OC12 | 206.219 | 42.6188 | -0.5385 | 5 | 0 | 23 | 72.97 |
CC1C(C=O)S(=O)(=O)C(C#N)N1C | CC1C(C=O)S(=O)(=O)C(C#N)N1C | true | CCC1C(C)C(C)C(CC)C1(C)C | O=S1(=O)CCNC1 | 202.235 | 45.3978 | -0.84772 | 5 | 0 | 23 | 78.24 |
CNC(=N)N(N=C)C1=COC=C1Cl | C=NN(C(=N)NC)c1cocc1Cl | false | CCC(C)C(CC)C1CCCC1C | c1ccoc1 | 200.629 | 52.5324 | 1.50917 | 3 | 2 | 22 | 64.62 |
CC1CS(=O)(=O)C2C=NOCCC12 | CC1CS(=O)(=O)C2C=NOCCC12 | true | CC1CC(C)(C)C2CCCCCC12 | O=S1(=O)CCC2CCON=CC21 | 203.263 | 49.2898 | 0.4418 | 4 | 0 | 26 | 55.73 |
NC1C(NNC(=S)NC11CC1)C#C | C#CC1NNC(=S)NC2(CC2)C1N | false | CCC1CCC(C)CC2(CC2)C1C | S=C1NNCCC2(CC2)N1 | 196.279 | 54.5665 | -1.1696 | 3 | 4 | 25 | 62.11 |
O=C1CC23CC(CO2)CC1S3(=O)=O | O=C1CC23CC(CO2)CC1S3(=O)=O | true | CC1CC23CCC(CC1C2(C)C)C3 | O=C1CC23CC(CO2)CC1S3(=O)=O | 202.231 | 43.7388 | -0.1209 | 4 | 0 | 23 | 60.44 |
NC1=C2SC3=C(C=CC3)C2=C(N)N1 | Nc1[nH]c(N)c2c3c(sc12)CC=C3 | false | CC1CC(C)C2C1CC1CCCC12 | C1=Cc2c(sc3c[nH]cc23)C1 | 191.259 | 57.7385 | 1.9631 | 3 | 3 | 22 | 67.83 |
C(C1CN1)C1=CSC2=C1CC1CC21 | c1sc2c(c1CC1CN1)CC1CC21 | false | C1CC1CC1CCC2C1CC1CC12 | c1sc2c(c1CC1CN1)CC1CC21 | 191.299 | 54.3657 | 1.922 | 2 | 1 | 26 | 21.94 |
CC1=CS(=O)(=O)C2C1C=CC21CC1 | CC1=CS(=O)(=O)C2C1C=CC21CC1 | true | CC1CC(C)(C)C2C1CCC21CC1 | O=S1(=O)C=CC2C=CC3(CC3)C21 | 196.271 | 50.7618 | 1.6534 | 2 | 0 | 25 | 34.14 |
NC1=C(NC=C1Cl)C1=CN=CN=C1 | Nc1c(Cl)c[nH]c1-c1cncnc1 | false | CC1CCC(C2CCCCC2)C1C | c1c[nH]c(-c2cncnc2)c1 | 194.625 | 51.2411 | 1.7073 | 3 | 2 | 20 | 67.59 |
C1CC2OC2C2=NSC=C2N=CN1 | C1=Nc2csnc2C2OC2CCN1 | false | C1CCC2CCCC2C2CC2CC1 | C1=Nc2csnc2C2OC2CCN1 | 195.247 | 50.4997 | 1.2361 | 5 | 1 | 22 | 49.81 |
OCCOC1=CC2=C(S1)C=C(O)C2 | OCCOc1cc2c(s1)C=C(O)C2 | false | CCCCC1CC2CC(C)CC2C1 | C1=Cc2sccc2C1 | 198.243 | 51.2096 | 1.5742 | 4 | 2 | 23 | 49.69 |
CCC(C)=C1NS(=O)(=O)OC1=NN | CCC(C)=C1NS(=O)(=O)OC1=NN | true | CCC(C)C1CC(C)(C)CC1CC | C=C1NS(=O)(=O)OC1=N | 205.239 | 47.7539 | -0.1928 | 5 | 2 | 24 | 93.78 |
CC1N=C(NS1(=O)=O)C(O)C(C)=C | C=C(C)C(O)C1=NC(C)S(=O)(=O)N1 | false | CC(C)C(C)C1CC(C)C(C)(C)C1 | O=S1(=O)CN=CN1 | 204.251 | 49.7733 | -0.3991 | 4 | 2 | 25 | 78.76 |
NC(=S)NC(=C)C1C2CCCOC12 | C=C(NC(N)=S)C1C2CCCOC21 | false | CC(C)CC(C)C1C2CCCCC21 | C1COC2CC2C1 | 198.291 | 55.0151 | 0.7583 | 2 | 2 | 27 | 47.28 |
NCC#CC1=C2C(N)CCC2=NS1 | NCC#Cc1snc2c1C(N)CC2 | false | CCCCC1CCC2CCC(C)C12 | c1snc2c1CCC2 | 193.275 | 53.2958 | 0.3993 | 4 | 2 | 24 | 64.93 |
CON1C(C#C)S(=O)(=O)N=C1CN | C#CC1N(OC)C(CN)=NS1(=O)=O | false | CCC1CC(C)(C)C(CC)C1CC | O=S1(=O)CNC=N1 | 203.223 | 46.8782 | -1.4903 | 5 | 1 | 22 | 84.99 |
COCC1C2NC1(C)C1=C2SC=N1 | COCC1C2NC1(C)c1ncsc12 | false | CCCC1C2CC1(C)C1CCCC21 | c1nc2c(s1)C1CC2N1 | 196.275 | 50.7087 | 1.2788 | 4 | 1 | 25 | 34.15 |
ONC(=O)C1=C2OC(=C)CC2=NS1 | C=C1Cc2nsc(C(=O)NO)c2O1 | false | CCC(C)C1CCC2CC(C)CC21 | C=C1Cc2nscc2O1 | 198.203 | 44.8387 | 0.7107 | 5 | 2 | 19 | 71.45 |
CC1=C(C=NN)C=CC2=C1N=NS2 | Cc1c(C=NN)ccc2snnc12 | false | CCCC1CCC2CCCC2C1C | c1ccc2snnc2c1 | 192.247 | 53.9334 | 1.29232 | 5 | 1 | 21 | 64.16 |
CCC(C#N)=C(C)C(=C)S(N)(=O)=O | C=C(C(C)=C(C#N)CC)S(N)(=O)=O | false | CCC(CC)C(C)C(C)C(C)(C)C | 200.263 | 50.8512 | 1.03868 | 3 | 1 | 25 | 83.95 | |
CC12CC(CCNC3=NN=C1S3)N2 | CC12CC(CCNc3nnc1s3)N2 | false | CC12CC(CCCC3CCC1C3)C2 | C1CC2CC(N2)c2nnc(s2)N1 | 196.279 | 51.9084 | 0.9308 | 5 | 2 | 25 | 49.84 |
CCN=CN1C(CCNC1=S)C#N | CCN=CN1C(=S)NCCC1C#N | false | CCCCC1C(C)CCCC1CC | S=C1NCCCN1 | 196.279 | 55.4907 | 0.50698 | 3 | 1 | 25 | 51.42 |
CC1(O)CC(O)C1C1=CC(Cl)=CN1 | CC1(O)CC(O)C1c1cc(Cl)c[nH]1 | false | CC1CCC(C2C(C)CC2(C)C)C1 | c1c[nH]c(C2CCC2)c1 | 201.653 | 49.7913 | 1.2673 | 2 | 3 | 25 | 56.25 |
O=S1(=O)ONC(=S)NC2CCCC12 | O=S1(=O)ONC(=S)NC2CCCC21 | false | CC1CCC(C)(C)C2CCCC2C1 | O=S1(=O)ONC(=S)NC2CCCC21 | 222.291 | 50.3012 | -0.3534 | 4 | 2 | 23 | 67.43 |
CC(=CS(=O)(=O)NC(=C)C=C)C#C | C#CC(C)=CS(=O)(=O)NC(=C)C=C | false | CCC(C)CC(C)(C)CC(C)CC | 197.259 | 53.9825 | 1.1425 | 2 | 1 | 24 | 46.17 | |
CC1C(O)C1(C)C1COS(=O)(=O)O1 | CC1C(O)C1(C)C1COS(=O)(=O)O1 | true | CC1C(C)C1(C)C1CCC(C)(C)C1 | O=S1(=O)OCC(C2CC2)O1 | 208.235 | 43.0226 | -0.3365 | 5 | 1 | 25 | 72.83 |
CNC1CCC1N1CCOS1(=O)=O | CNC1CCC1N1CCOS1(=O)=O | true | CCC1CCC1C1CCCC1(C)C | O=S1(=O)OCCN1C1CCC1 | 206.267 | 47.4475 | -0.6862 | 4 | 1 | 27 | 58.64 |
CCCC(=O)C1=CSN(OC)C1=N | CCCC(=O)c1csn(OC)c1=N | false | CCCC(C)C1CCC(CC)C1C | N=c1ccs[nH]1 | 200.263 | 49.9062 | 1.07027 | 5 | 1 | 25 | 55.08 |
CN(C=C)S(=O)(=O)CN1CC1(C)C | C=CN(C)S(=O)(=O)CN1CC1(C)C | false | CCC(C)C(C)(C)CC1CC1(C)C | C1CN1 | 204.295 | 52.5318 | 0.4432 | 3 | 0 | 29 | 40.39 |
CC(O)C1CC(C)OS(=O)(=O)NN1 | CC1CC(C(C)O)NNS(=O)(=O)O1 | false | CC1CC(C(C)C)CCC(C)(C)C1 | O=S1(=O)NNCCCO1 | 210.255 | 45.824 | -1.1164 | 5 | 3 | 27 | 87.66 |
CC(OC(C)=C)C1=CNS(=O)(=O)C1 | C=C(C)OC(C)C1=CNS(=O)(=O)C1 | false | CC(C)CC(C)C1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 203.263 | 50.3665 | 0.742 | 3 | 1 | 26 | 55.4 |
OC1=CN=C2NCCS(=O)(=O)C2=N1 | O=S1(=O)CCNc2ncc(O)nc21 | false | CC1CCC2CCCC(C)(C)C2C1 | O=S1(=O)CCNc2nccnc21 | 201.207 | 44.2393 | -0.6186 | 6 | 2 | 20 | 92.18 |
CC1C(CC1=O)S(=O)(=O)CN1CC1 | CC1C(=O)CC1S(=O)(=O)CN1CC1 | false | CC1CC(C(C)(C)CC2CC2)C1C | O=C1CC(S(=O)(=O)CN2CC2)C1 | 203.263 | 47.9358 | -0.3482 | 4 | 0 | 26 | 54.22 |
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